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Home > Imidazoles > 113417-82-6
113417-82-6 | Carbamic acid, [2-(1H-imidazol-1-yl)-2-oxo-1-phenylethyl]-, 1,1-dimethylethyl ester, (S)-
CAS No: 113417-82-6 Catalog No: AG00JRQB MDL No:
Product Description
Catalog Number:
AG00JRQB
Chemical Name:
Carbamic acid, [2-(1H-imidazol-1-yl)-2-oxo-1-phenylethyl]-, 1,1-dimethylethyl ester, (S)-
CAS Number:
113417-82-6
Molecular Formula:
C16H19N3O3
Molecular Weight:
301.3404
IUPAC Name:
tert-butyl N-[(1S)-2-imidazol-1-yl-2-oxo-1-phenylethyl]carbamate
InChI:
InChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)18-13(12-7-5-4-6-8-12)14(20)19-10-9-17-11-19/h4-11,13H,1-3H3,(H,18,21)/t13-/m0/s1
InChI Key:
LRYURMWVILDSAF-ZDUSSCGKSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)n1ccnc1)c1ccccc1
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
301.143g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.346g/mol
Monoisotopic Mass:
301.143g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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