methyl 2-oxo-3-phenylcyclopentane-1-carboxylate

C13H14O3 — CID 22173712

IUPACmethyl 2-oxo-3-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccccc2)C1=O
InChIInChI=1S/C13H14O3/c1-16-13(15)11-8-7-10(12(11)14)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyJLDFUOUACACUFE-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.92
Rot. Bonds2

About methyl 2-oxo-3-phenylcyclopentane-1-carboxylate

methyl 2-oxo-3-phenylcyclopentane-1-carboxylate (PubChem CID 22173712) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 2-oxo-3-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-phenylcyclopentane-1-carboxylate
PubChem CID22173712
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 2-oxo-3-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccccc2)C1=O
InChIInChI=1S/C13H14O3/c1-16-13(15)11-8-7-10(12(11)14)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyJLDFUOUACACUFE-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-3-phenylcyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-oxo-3-phenylcyclopentane-1-carboxylate (CID 22173712) is methyl 2-oxo-3-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-3-phenylcyclopentane-1-carboxylate is COC(=O)C1CCC(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-oxo-3-phenylcyclopentane-1-carboxylate?
The InChIKey is JLDFUOUACACUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13(15)11-8-7-10(12(11)14)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3.
What are the key properties of methyl 2-oxo-3-phenylcyclopentane-1-carboxylate?
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 22173712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).