benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H19NO3 — CID 14328938

IUPACbenzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC2C(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C21H19NO3/c23-20-17(13-15-7-3-1-4-8-15)18-11-12-19(22(18)20)21(24)25-14-16-9-5-2-6-10-16/h1-10,12,17-18H,11,13-14H2
InChIKeyQWQXRSYAWWLXBO-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.09
Rot. Bonds5

About benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14328938) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID14328938
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namebenzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC2C(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C21H19NO3/c23-20-17(13-15-7-3-1-4-8-15)18-11-12-19(22(18)20)21(24)25-14-16-9-5-2-6-10-16/h1-10,12,17-18H,11,13-14H2
InChIKeyQWQXRSYAWWLXBO-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14328938) is benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccccc1)C1=CCC2C(Cc3ccccc3)C(=O)N12.
What is the InChIKey of benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QWQXRSYAWWLXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-20-17(13-15-7-3-1-4-8-15)18-11-12-19(22(18)20)21(24)25-14-16-9-5-2-6-10-16/h1-10,12,17-18H,11,13-14H2.
What are the key properties of benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14328938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).