chempirical

1,1-Dimethylethyl N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate

C15H22ClNO3CAS 162536-40-5299.80 g/mol

Open in Covalent MOL file
OONHHOCl
AlcoholAlkyl halide

Properties

Molecular formula
C15H22ClNO3
Molar mass
299.80 g/mol
Exact mass
299.1288 Da
Melting point
83–84 °C
logP
2.93Crippen estimate
Polar surface area
62.0 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
162536-40-5
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@@H](O)CCl
InChIKey
GFGQSTIUFXHAJS-STQMWFEESA-N
InChI
InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13-/m0/s1

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Names and synonyms

6 names
  • Carbamic acid, N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
  • Carbamic acid, [3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, [R-(R*,S*)]-
  • Carbamic acid, [(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
  • (2R,3S)-3-(tert-Butoxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane
  • (2R,3S)-N-tert-Butoxycarbonyl-3-amino-1-chloro-2-hydroxy-4-phenylbutane
  • (2R,3S)-1-Chloro-3-tert-butoxycarbonylamino-4-phenyl-2-butanol

Work with 1,1-Dimethylethyl N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1-Dimethylethyl N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]carbamate160232-08-668 % similar (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane98737-29-265 % similar (2R,3S)-3-(tert-Butoxycarbonylamino)-1,2-epoxy-4-phenylbutane98760-08-865 % similar N-Boc phenylalanyl chloride102123-74-057 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-956 % similar 1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate198904-86-854 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid101555-61-754 % similar 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate155836-48-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate165727-45-7

Elsewhere

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