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

C8H11NO3 — CID 68555197

IUPACmethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)C12CC1CCNC2=O
InChIInChI=1S/C8H11NO3/c1-12-7(11)8-4-5(8)2-3-9-6(8)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyRZENDDBGQVPZKU-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.31
Rot. Bonds1

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

methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 68555197) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID68555197
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)C12CC1CCNC2=O
InChIInChI=1S/C8H11NO3/c1-12-7(11)8-4-5(8)2-3-9-6(8)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyRZENDDBGQVPZKU-UHFFFAOYSA-N
XLogP-0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.31
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 methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate (CID 68555197) is methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)C12CC1CCNC2=O.
What is the InChIKey of methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is RZENDDBGQVPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-12-7(11)8-4-5(8)2-3-9-6(8)10/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate?
methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 68555197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).