benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate

C15H13NO6 — CID 67036081

IUPACbenzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
SMILESO=C(OCc1ccccc1)OC1=C(C=CO)O[C@@H]2CC(=O)N12
InChIInChI=1S/C15H13NO6/c17-7-6-11-14(16-12(18)8-13(16)21-11)22-15(19)20-9-10-4-2-1-3-5-10/h1-7,13,17H,8-9H2/t13-/m1/s1
InChIKeyCPCDGHIBNFAHBI-CYBMUJFWSA-N
MW303.27 g/mol
LogP2.17
Rot. Bonds4

About benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate

benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate (PubChem CID 67036081) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
PubChem CID67036081
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Namebenzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
SMILESO=C(OCc1ccccc1)OC1=C(C=CO)O[C@@H]2CC(=O)N12
InChIInChI=1S/C15H13NO6/c17-7-6-11-14(16-12(18)8-13(16)21-11)22-15(19)20-9-10-4-2-1-3-5-10/h1-7,13,17H,8-9H2/t13-/m1/s1
InChIKeyCPCDGHIBNFAHBI-CYBMUJFWSA-N
XLogP2.17
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate
CID 70516091
2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid
CID 67036161
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70663123
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate
CID 70521129
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
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
benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70589039
benzyl (4-formylphenyl) carbonate
CID 11334337

Frequently Asked Questions

What is the IUPAC name of benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate?
The IUPAC name of benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate (CID 67036081) is benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate.
What is the SMILES notation for benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate?
The canonical SMILES for benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate is O=C(OCc1ccccc1)OC1=C(C=CO)O[C@@H]2CC(=O)N12.
What is the InChIKey of benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate?
The InChIKey is CPCDGHIBNFAHBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13NO6/c17-7-6-11-14(16-12(18)8-13(16)21-11)22-15(19)20-9-10-4-2-1-3-5-10/h1-7,13,17H,8-9H2/t13-/m1/s1.
What are the key properties of benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate?
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate has a molecular weight of 303.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate is sourced from PubChem (CID 67036081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).