benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H22N2O6 — CID 22841078

IUPACbenzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(NC/C=C1\O[C@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H22N2O6/c26-19-13-20-25(19)21(22(27)29-14-16-7-3-1-4-8-16)18(31-20)11-12-24-23(28)30-15-17-9-5-2-6-10-17/h1-11,20-21H,12-15H2,(H,24,28)/b18-11-/t20-,21-/m0/s1
InChIKeyCIHVFKPFNPIPMP-JYHCCZPSSA-N
MW422.44 g/mol
LogP2.50
Rot. Bonds7

About benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22841078) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22841078
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namebenzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(NC/C=C1\O[C@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H22N2O6/c26-19-13-20-25(19)21(22(27)29-14-16-7-3-1-4-8-16)18(31-20)11-12-24-23(28)30-15-17-9-5-2-6-10-17/h1-11,20-21H,12-15H2,(H,24,28)/b18-11-/t20-,21-/m0/s1
InChIKeyCIHVFKPFNPIPMP-JYHCCZPSSA-N
XLogP2.50
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
3-[2-[(2-aminoacetyl)amino]ethylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 162890309
benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
CID 158153298
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54460893
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 25201844
benzyl N-[3-(2-pyrrolidin-1-ylphenyl)prop-2-enyl]carbamate
CID 169472848
benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70505931

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22841078) is benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(NC/C=C1\O[C@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CIHVFKPFNPIPMP-JYHCCZPSSA-N. The full InChI is InChI=1S/C23H22N2O6/c26-19-13-20-25(19)21(22(27)29-14-16-7-3-1-4-8-16)18(31-20)11-12-24-23(28)30-15-17-9-5-2-6-10-17/h1-11,20-21H,12-15H2,(H,24,28)/b18-11-/t20-,21-/m0/s1.
What are the key properties of benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22841078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).