(4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate

C16H16N2O7CAS 74288-40-7348.31 g/mol

Open in Covalent MOL file
HOONOON+OO−O
AlcoholAmideEsterKetoneLactamNitro

Properties

Molecular formula
C16H16N2O7
Molar mass
348.31 g/mol
Exact mass
348.0958 Da
logP
0.19Crippen estimate
Polar surface area
127.0 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
5
Stereocentres
R, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
74288-40-7
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12
InChIKey
YBIDYTOJOXKBLO-USLOAXSXSA-N
InChI
InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1

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Names and synonyms

5 names
  • (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • 1-Azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3,7-dioxo-, (4-nitrophenyl)methyl ester, (5R,6S)-
  • 1-Azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(1-hydroxyethyl)-3,7-dioxo-, (4-nitrophenyl)methyl ester, [5R-[5α,6α(R*)]]-
  • ADC 13
  • p-Nitrobenzyl (5R,6S)-6-((1R)-1-hydroxyethyl)-2-oxocarbapenam-3-carboxylate

Work with (4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-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

(4-Nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate90776-59-347 % similar (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate98367-45-447 % similar 4-Nitrobenzyl chloroformate4457-32-343 % similar p-Nitrobenzylacetate619-90-943 % similar Protected meropenem96036-02-142 % similar (2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine96034-64-941 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-339 % similar Mono-4-nitrobenzyl Malonate77359-11-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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