benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H13NO4 — CID 12804725

IUPACbenzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1CC2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C14H13NO4/c16-11-6-10-7-12(17)15(10)13(11)14(18)19-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2
InChIKeyROOPIVSLXDNRHJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.67
Rot. Bonds3

About benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12804725) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12804725
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namebenzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1CC2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C14H13NO4/c16-11-6-10-7-12(17)15(10)13(11)14(18)19-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2
InChIKeyROOPIVSLXDNRHJ-UHFFFAOYSA-N
XLogP0.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12804725) is benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C1CC2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ROOPIVSLXDNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-11-6-10-7-12(17)15(10)13(11)14(18)19-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2.
What are the key properties of benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12804725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).