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Home > Pyridines > 1187056-01-4
1187056-01-4 | Carbamic acid, N-[4-[(1R,3S)-3-methyl-5-oxocyclohexyl]-3-pyridinyl]-, phenylmethyl ester, rel-
CAS No: 1187056-01-4 Catalog No: AG00IM5O MDL No:
Product Description
Catalog Number:
AG00IM5O
Chemical Name:
Carbamic acid, N-[4-[(1R,3S)-3-methyl-5-oxocyclohexyl]-3-pyridinyl]-, phenylmethyl ester, rel-
CAS Number:
1187056-01-4
Molecular Formula:
C20H22N2O3
Molecular Weight:
338.4003
IUPAC Name:
benzyl N-[4-[(1R,3S)-3-methyl-5-oxocyclohexyl]pyridin-3-yl]carbamate
InChI:
InChI=1S/C20H22N2O3/c1-14-9-16(11-17(23)10-14)18-7-8-21-12-19(18)22-20(24)25-13-15-5-3-2-4-6-15/h2-8,12,14,16H,9-11,13H2,1H3,(H,22,24)/t14-,16+/m0/s1
InChI Key:
OUYCMSVDLLRVEX-GOEBONIOSA-N
SMILES:
C[C@@H]1CC(=O)C[C@@H](C1)c1ccncc1NC(=O)OCc1ccccc1
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
338.163g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.407g/mol
Monoisotopic Mass:
338.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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