chempirical

(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-carboxylate

C29H27N2O10PCAS 90776-59-3594.51 g/mol

Open in Covalent MOL file
OHONOON+OO−OPOOO
AlcoholAlkeneAmideEsterLactamNitroPhosphate

Properties

Molecular formula
C29H27N2O10P
Molar mass
594.51 g/mol
Exact mass
594.1403 Da
logP
4.99Crippen estimate
Polar surface area
154.7 Ų
H-bond donors / acceptors
1 / 10
Rotatable bonds
11
Stereocentres
R, S, R, Rin 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
90776-59-3
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12
InChIKey
STULDTCHQXVRIX-PIYXRGFCSA-N
InChI
InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1

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Names and synonyms

6 names
  • (4-Nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, (4R,5R,6S)-
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(diphenoxyphosphinyl)oxy]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, [4R-[4α,5β,6β(R*)]]-
  • 4-Nitrobenzyl (4R,5R,6S)-3-[(diphenylphosphono)oxy]-6-[(R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • p-Nitrobenzyl (4R,5R,6S)-3-diphenylphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • p-Nitrobenzyl (4R,5S,6S)-3-(diphenoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.1]hept-2-ene-2-carboxylate

Work with (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-carboxylate

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

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