chempirical

(2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

C15H19N3O5SCAS 96034-64-9353.39 g/mol

Open in Covalent MOL file
NOSHNOON+OO−
AmideCarbamateNitroThiol

Properties

Molecular formula
C15H19N3O5S
Molar mass
353.39 g/mol
Exact mass
353.1045 Da
Melting point
118–119 °C
logP
1.69Crippen estimate
Polar surface area
93.0 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
96034-64-9
SMILES
CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey
VGLBNJWGUYQZHD-STQMWFEESA-N
InChI
InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1

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Names and synonyms

5 names
  • (4-Nitrophenyl)methyl (2S,4S)-2-[(dimethylamino)carbonyl]-4-mercapto-1-pyrrolidinecarboxylate
  • 1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-, (4-nitrophenyl)methyl ester, (2S,4S)-
  • 1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-, (4-nitrophenyl)methyl ester, (2S-cis)-
  • (2S,4S)-2-Dimethylaminocarbonyl-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-pyrrolidine
  • (2S,4S)-N,N-Dimethyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine-2-carboxamide

Work with (2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

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

3-((2S,4S)-4-Mercapto-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid202467-69-458 % similar Protected meropenem96036-02-154 % similar p-Nitrobenzylacetate619-90-945 % similar 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate3304-59-444 % similar 4-Nitrobenzyl chloroformate4457-32-342 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-341 % similar (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate491878-06-941 % similar (4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate74288-40-741 % similar

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

Elsewhere

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