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229648-45-7 | Benzoic acid, 4-[[(1-methylethyl)amino]carbonyl]-, methyl ester
CAS No: 229648-45-7 Catalog No: AG002LPW MDL No:MFCD09418569
Product Description
Catalog Number:
AG002LPW
Chemical Name:
Benzoic acid, 4-[[(1-methylethyl)amino]carbonyl]-, methyl ester
CAS Number:
229648-45-7
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
MDL Number:
MFCD09418569
IUPAC Name:
methyl 4-(propan-2-ylcarbamoyl)benzoate
InChI:
InChI=1S/C12H15NO3/c1-8(2)13-11(14)9-4-6-10(7-5-9)12(15)16-3/h4-8H,1-3H3,(H,13,14)
InChI Key:
YDJNKBLBCLNXJY-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(=O)NC(C)C
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Chemoselective synthesis of ketones and ketimines by addition of organometallic reagents to secondary amides. | Nature chemistry 20120221 |
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