ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate

C16H19FO3 — CID 118418689

IUPACethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(c2ccc(F)cc2)CC1(C)C
InChIInChI=1S/C16H19FO3/c1-4-20-15(19)13-14(18)12(9-16(13,2)3)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3
InChIKeyPFBVNEYOFABIRX-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate

ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate (PubChem CID 118418689) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate
PubChem CID118418689
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nameethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(c2ccc(F)cc2)CC1(C)C
InChIInChI=1S/C16H19FO3/c1-4-20-15(19)13-14(18)12(9-16(13,2)3)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3
InChIKeyPFBVNEYOFABIRX-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate (CID 118418689) is ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate is CCOC(=O)C1C(=O)C(c2ccc(F)cc2)CC1(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is PFBVNEYOFABIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-4-20-15(19)13-14(18)12(9-16(13,2)3)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate?
ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 118418689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).