ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate

C9H13NO3 — CID 70253298

IUPACethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12CC1CCNC2=O
InChIInChI=1S/C9H13NO3/c1-2-13-8(12)9-5-6(9)3-4-10-7(9)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyFZGKNGMQCDALEB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.08
Rot. Bonds2

About ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate

ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 70253298) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID70253298
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12CC1CCNC2=O
InChIInChI=1S/C9H13NO3/c1-2-13-8(12)9-5-6(9)3-4-10-7(9)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyFZGKNGMQCDALEB-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate (CID 70253298) is ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)C12CC1CCNC2=O.
What is the InChIKey of ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is FZGKNGMQCDALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-13-8(12)9-5-6(9)3-4-10-7(9)11/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 70253298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).