benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H13NO5 — CID 123501088

IUPACbenzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=CCC1=C(C(=O)OCc2ccccc2)N2C(=O)C[C@H]2O1
InChIInChI=1S/C15H13NO5/c17-7-6-11-14(16-12(18)8-13(16)21-11)15(19)20-9-10-4-2-1-3-5-10/h1-5,7,13H,6,8-9H2/t13-/m1/s1
InChIKeyQFYISZNZSKOXFW-CYBMUJFWSA-N
MW287.27 g/mol
LogP1.12
Rot. Bonds5

About benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 123501088) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID123501088
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namebenzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=CCC1=C(C(=O)OCc2ccccc2)N2C(=O)C[C@H]2O1
InChIInChI=1S/C15H13NO5/c17-7-6-11-14(16-12(18)8-13(16)21-11)15(19)20-9-10-4-2-1-3-5-10/h1-5,7,13H,6,8-9H2/t13-/m1/s1
InChIKeyQFYISZNZSKOXFW-CYBMUJFWSA-N
XLogP1.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081
benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10758580
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131712683
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57168769
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70589039
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15136305
methyl 4-oxo-1-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 70468234

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 123501088) is benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=CCC1=C(C(=O)OCc2ccccc2)N2C(=O)C[C@H]2O1.
What is the InChIKey of benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QFYISZNZSKOXFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13NO5/c17-7-6-11-14(16-12(18)8-13(16)21-11)15(19)20-9-10-4-2-1-3-5-10/h1-5,7,13H,6,8-9H2/t13-/m1/s1.
What are the key properties of benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 123501088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).