benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H19NO4 — CID 12796948

IUPACbenzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC2C(C(O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H19NO4/c23-19(15-9-5-2-6-10-15)18-16-11-12-17(22(16)20(18)24)21(25)26-13-14-7-3-1-4-8-14/h1-10,12,16,18-19,23H,11,13H2
InChIKeyWJLIUHHOLMOLAY-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.58
Rot. Bonds5

About benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 12796948) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID12796948
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namebenzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC2C(C(O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H19NO4/c23-19(15-9-5-2-6-10-15)18-16-11-12-17(22(16)20(18)24)21(25)26-13-14-7-3-1-4-8-14/h1-10,12,16,18-19,23H,11,13H2
InChIKeyWJLIUHHOLMOLAY-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 12796948) is benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccccc1)C1=CCC2C(C(O)c3ccccc3)C(=O)N12.
What is the InChIKey of benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is WJLIUHHOLMOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-19(15-9-5-2-6-10-15)18-16-11-12-17(22(16)20(18)24)21(25)26-13-14-7-3-1-4-8-14/h1-10,12,16,18-19,23H,11,13H2.
What are the key properties of benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 12796948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).