ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate

C15H16O4 — CID 22897624

IUPACethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H16O4/c1-2-19-15(18)12-9-8-11(14(12)17)13(16)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyHFKQFJAGZYMQJK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.03
Rot. Bonds4

About ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate

ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate (PubChem CID 22897624) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
PubChem CID22897624
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H16O4/c1-2-19-15(18)12-9-8-11(14(12)17)13(16)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyHFKQFJAGZYMQJK-UHFFFAOYSA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-benzoyl-2-oxocyclopentane-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

Related Compounds

ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 118991717
ethyl 4-hydroxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325913
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 3-(2-methylpropyl)-2-oxocyclopentane-1-carboxylate
CID 117070605

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate (CID 22897624) is ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1CCC(C(=O)c2ccccc2)C1=O.
What is the InChIKey of ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is HFKQFJAGZYMQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-15(18)12-9-8-11(14(12)17)13(16)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3.
What are the key properties of ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate?
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 22897624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).