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864876-00-6 | Carbamic acid,[(1S)-1-[(4-bromophenyl)methyl]-2-(hydroxyamino)-2-oxoethyl]-,1,1-dimethylethyl ester (9CI)
CAS No: 864876-00-6 Catalog No: AG004M2K MDL No:
Product Description
Catalog Number:
AG004M2K
Chemical Name:
Carbamic acid,[(1S)-1-[(4-bromophenyl)methyl]-2-(hydroxyamino)-2-oxoethyl]-,1,1-dimethylethyl ester (9CI)
CAS Number:
864876-00-6
Molecular Formula:
C14H19BrN2O4
Molecular Weight:
359.2157
IUPAC Name:
tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
InChI:
InChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(19)16-11(12(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChI Key:
PNAQKDRLTIQGSA-NSHDSACASA-N
SMILES:
ONC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)OC(C)(C)C
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
358.053g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
359.22g/mol
Monoisotopic Mass:
358.053g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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