1,1-Dimethylethyl N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamate

C₁₄H₂₁NO₅SCAS 102089-75-8315.38 g/mol

Open in Covalent MOL file

Sulfonate ester

Properties

Molecular formula: C₁₄H₂₁NO₅S
Molar mass: 315.38 g/mol
Exact mass: 315.1140 Da
Melting point: 112–114 °C
logP: 2.43Crippen estimate
Polar surface area: 85.2 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

102089-75-8

SMILES

CC(C)(C)OC(O)=N[C@@H](COS(C)(=O)=O)c1ccccc1

InChIKey

QMCZMSKKAHWYBJ-LBPRGKRZSA-N

InChI

InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m0/s1

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Names and synonyms

4 names

Carbamic acid, N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester
Carbamic acid, [2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester, (R)-
Carbamic acid, [(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester
N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester

Work with 1,1-Dimethylethyl N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]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-[(1R)-2-hydroxy-1-phenylethyl]carbamate102089-74-763 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-861 % similar 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate155836-48-954 % similar Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-190190-50-250 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-049 % similar (-)-4-Phenyl-2-oxazolidinone90319-52-149 % similar (S)-(+)-4-Phenyl-2-oxazolidinone99395-88-749 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid479064-88-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

[(1,1-Dimethylethoxy)carbonyl]azanyl 2,4,6-trimethylbenzenesulfonate36016-39-4

Elsewhere

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