AG00DKE4

455957-94-5 | (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

AG00DKE4

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CAS Number	455957-94-5
Catalog Number	AG00DKE4(AGN-PC-0RTX3F)
Chemical Name	(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
IUPAC Name	(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
InChI	InChI=1S/C15H19F2NO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
InChI Key	VREKTDQOMSTPDN-NWDGAFQWSA-N
MDL Number	MFCD13152278
Molecular Formula	C15H19F2NO2
Molecular Weight	283.3137
SMILES	CC(C)(C)N1C[C@H]([C@@H](C1)C1=C(F)C=C(F)C=C1)C(O)=O
Synonyms	455957-94-5, (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid, (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-pyrrolidine-3-carboxylic acid, (3S,4R)-1-(tert-Butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid, VREKTDQOMSTPDN-NWDGAFQWSA-N, AK-38574, SCHEMBL71984, C15H19F2NO2, CTK8B8087, DTXSID70432011, ANW-59325, MFCD13152278, ZINC33995484, AKOS005068281, CB-3321, KS-00000I20, AJ-86596, DS-12937, PC448050, AX8163282, ST2407996, TC-148070, X6725, (3s,4r)-1-t-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid, (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl) pyrrolidine 3-carboxylic acid, (3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine 3-carboxylic acid, 1-tert-Butyl-4alpha-(2,4-difluorophenyl)pyrrolidine-3beta-carboxylic acid, ACN-051705, CID9860579, (3R,4R)-4-(2,4-difluorophenyl)-1-tert-butyl-pyrrolidine-3-carboxylic Acid, (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylicacid, (3R,4S)-1-(tert-butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid, 455957-73-0,

Complexity	369
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	283.138g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	283.319g/mol
Monoisotopic Mass	283.138g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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