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865086-33-5 | Carbamic acid, [(1R)-1-(3-methylphenyl)-3-oxobutyl]-, methyl ester
CAS No: 865086-33-5 Catalog No: AG004Q4V MDL No:
Product Description
Catalog Number:
AG004Q4V
Chemical Name:
Carbamic acid, [(1R)-1-(3-methylphenyl)-3-oxobutyl]-, methyl ester
CAS Number:
865086-33-5
Molecular Formula:
C13H17NO3
Molecular Weight:
235.2790
IUPAC Name:
methyl N-[(1R)-1-(3-methylphenyl)-3-oxobutyl]carbamate
InChI:
InChI=1S/C13H17NO3/c1-9-5-4-6-11(7-9)12(8-10(2)15)14-13(16)17-3/h4-7,12H,8H2,1-3H3,(H,14,16)/t12-/m1/s1
InChI Key:
CCMXKYVPSDPKPY-GFCCVEGCSA-N
SMILES:
COC(=O)N[C@@H](c1cccc(c1)C)CC(=O)C
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
235.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.283g/mol
Monoisotopic Mass:
235.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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