AG002P3S

247068-81-1 | Carbamic acid, N-[(1S)-3-methyl-1-(2-methylpropyl)-2-oxo-3-buten-1-yl]-, 1,1-dimethylethyl ester

AG002P3S

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CAS Number	247068-81-1
Catalog Number	AG002P3S(AGN-PC-0WCXQZ)
Chemical Name	Carbamic acid, N-[(1S)-3-methyl-1-(2-methylpropyl)-2-oxo-3-buten-1-yl]-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]carbamate
InChI	InChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1
InChI Key	BRMIWZWAGRRHEN-NSHDSACASA-N
MDL Number	MFCD26227261
Molecular Formula	C14H25NO3
Molecular Weight	255.3532
SMILES	O=C(OC(C)(C)C)N[C@@H](CC(C)C)C(C(C)=C)=O
Synonyms	247068-81-1, (S)-tert-butyl (2,6-dimethyl-3-oxohept-1-en-4-yl)carbamate, CarbaMic acid, [(1S)-3-Methyl-1-(2-Methylpropyl)-2-oxo-3-butenyl]-, 1,1-diMethylethyl ester (9CI), (S)-4-(tert-butoxycarbonylamino)-2,6-dimethyl-1-hepten-3-one, AK174320, SCHEMBL13884653, BCP09747, CS-M2381, KS-00000T3U, 2987AH, MFCD26227261, AKOS025396428, ZINC199749727, DS-8694, tert-butyl [(1S)-3-methyl-1-(2-methylpropyl)-2-oxobut-3-en-1-yl]carbamate, Carbamic acid, N-[(1S)-3-methyl-1-(2-methylpropyl)-2-oxo-3-buten-1-yl]-, 1,1-dimethylethyl ester, CarbaMic acid,[(1S)-3-Methyl-1-(2-Methylpropyl)-2-oxo-3-butenyl]-,1,1-diMethylethyl ester (9CI), C14H25NO3,

Complexity	326
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	255.183g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	255.358g/mol
Monoisotopic Mass	255.183g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	55.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

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

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