(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

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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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