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117143-35-8 | Carbamic acid, [(1R)-1-cyano-2-methylpropyl]-, phenylmethyl ester (9CI)
CAS No: 117143-35-8 Catalog No: AG000DSS MDL No:
Product Description
Catalog Number:
AG000DSS
Chemical Name:
Carbamic acid, [(1R)-1-cyano-2-methylpropyl]-, phenylmethyl ester (9CI)
CAS Number:
117143-35-8
Molecular Formula:
C13H16N2O2
Molecular Weight:
232.2783
IUPAC Name:
benzyl N-[(1R)-1-cyano-2-methylpropyl]carbamate
InChI:
InChI=1S/C13H16N2O2/c1-10(2)12(8-14)15-13(16)17-9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChI Key:
NJLYXYMHKYRDQH-LBPRGKRZSA-N
SMILES:
CC([C@@H](NC(=O)OCc1ccccc1)C#N)C
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
232.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.283g/mol
Monoisotopic Mass:
232.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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