chempirical

tert-Butyl (2S)-2-carbamothioylpyrrolidine-1-carboxylate

C10H18N2O2SCAS 101410-18-8230.33 g/mol

Open in Covalent MOL file
OONSNH2
Carbamate

Properties

Molecular formula
C10H18N2O2S
Molar mass
230.33 g/mol
Exact mass
230.1089 Da
logP
1.67Crippen estimate
Polar surface area
55.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
101410-18-8
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=S)N
InChIKey
KPAOKCBKJXBXNI-ZETCQYMHSA-N
InChI
InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-6-4-5-7(12)8(11)15/h7H,4-6H2,1-3H3,(H2,11,15)/t7-/m0/s1

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Names and synonyms

1 names
  • (S)-2-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester

Work with tert-Butyl (2S)-2-carbamothioylpyrrolidine-1-carboxylate

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 (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate35150-07-360 % similar 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-958 % similar (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-857 % similar 1,1-Dimethylethyl (2R)-2-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-1-pyrrolidinecarboxylate102185-34-256 % similar 1-O-tert-Butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate3392-10-756 % similar 1-(1,1-Dimethylethyl) 2-borono-1-pyrrolidinecarboxylate149682-75-756 % similar 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate69610-41-955 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-153 % similar

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

Elsewhere

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