AG01CC0Q

487-79-6 | 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S,3S,4S)-

AG01CC0Q

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CAS Number	487-79-6
Catalog Number	AG01CC0Q(AGN-PC-0OAW0U)
Chemical Name	3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S,3S,4S)-
IUPAC Name	(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
InChI	InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
InChI Key	VLSMHEGGTFMBBZ-OOZYFLPDSA-N
MDL Number	MFCD00150833
Molecular Formula	C10H15NO4
Molecular Weight	213.2304
NSC Number	136038
SMILES	O=C(O)C[C@@H]1[C@@H](C(O)=O)NC[C@@H]1C(C)=C
UNII	SIV03811UC
Synonyms	Acid, Digenic, Acid, Kainic, Digenic Acid, Kainate, Kainic Acid, kainic acid, Kainate, Digenic acid, 487-79-6, Helminal, Digenin, L-alpha-Kainic acid, alpha-Kainic acid, Digensaeure, Kainsaeure, Acidum kainicum, Acide kainique, Acido kainico, Kainic acid [INN:JAN], UNII-SIV03811UC, alpha- Kainic acid, Acide kainique [INN-French], Acido kainico [INN-Spanish], Acidum kainicum [INN-Latin], C10H15NO4, NSC 136038, BRN 0086660, CHEMBL275040, SIV03811UC, CHEBI:31746, VLSMHEGGTFMBBZ-OOZYFLPDSA-N, 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S,3S,4S)-, 3-Pyrrolidineacetic acid, 2-carboxy-4-isopropenyl-, NSC136038, NCGC00024504-05, (3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline, (2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid, 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2alpha,3beta,4beta))-, DSSTox_CID_20526, DSSTox_RID_79503, 2-Carboxy-4-isopropenyl-3-pyrrolidineacetic acid, DSSTox_GSID_40526, 2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid, (3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-L-proline, 2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine, 3-(Carboxymethyl)-4-isopropenylproline, CAS-487-79-6, SR-01000075454, 1p1n, AC1L1UTB, Biomol-NT_000217, UPCMLD-DP146, Lopac0_000656, SCHEMBL15777, 4-22-00-01523 (Beilstein Handbook Reference), MLS001074661, BPBio1_001306, (-)-(.alpha.)-Kainic Acid, 3-Pyrrolidineaceticacid, 2-carboxy-4-(1-methylethenyl)-, (2S,3S,4S)-, DTXSID7040526, UPCMLD-DP146:001, UPCMLD-DP146:002, CTK1D6000, (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid, HMS2233K05, HMS3262C13, HMS3266C11, HMS3675A21, BCP11426, HY-N2309, ZINC3995575, Tox21_110905, Tox21_500656, BDBM50002369, BN0281, AKOS024456995, Tox21_110905_1, API0003067, CCG-204742, LP00656, MB00564, NSC-136038, NCGC00024504-02, NCGC00024504-03, NCGC00024504-04, NCGC00024504-06, NCGC00024504-07, NCGC00024504-08, NCGC00024504-09, NCGC00261341-01, SC-19815, SMR000471885, LS-137114, B6226, CS-0020451, EU-0100656, C12819, K 0250, SR-01000597728, 2-Carboxy-3-carboxymethyl-4-isopropenyl-pyrrolidine, SR-01000075454-1, SR-01000075454-5, SR-01000075454-6, SR-01000075454-7, SR-01000597728-1, rel-(3R,4R)-3-(carboxymethyl)-4-isopropenyl-D-proline, (2S,3S,4S)-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid, 2S-CARBOXY-4S-(1-METHYLETHENYL)-3S-PYRROLDINEACETIC ACID, L-proline, 3-(carboxymethyl)-4-(1-methylethenyl)-, (3S,4S)-, (2S,3S,4S)-rel-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid, ([rel-(2|A,3|A,4|A)]-2-Caroxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid, (2S,3S,4S)-3-(Carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid, 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2-alpha,3-beta,4-beta))-, 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2-alpha,3-beta,4-beta))- (9CI), InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s, rac Kainic Acid, beta-Kainic acid, Acid, Digenic, Acid, Kainic, Kainic acid hydrate, KAINICACID, alpha-Allokainic acid, CID10255, C10-H15-N-O4, R081, D007608, (3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-L-proline, (2S,3S,4S)-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid, 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, stereoisomer, 59905-23-6, 73209-05-9, 58002-62-3, KAI,

Complexity	300
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	213.1g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	213.233g/mol
Monoisotopic Mass	213.1g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	86.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H332
Packing Group
Precautionary statements	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
UN Code

Certificate of Analysis

Lot Number