ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate

C16H19FO3 — CID 103574688

IUPACethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCCCC1=O
InChIInChI=1S/C16H19FO3/c1-2-20-15(19)16(9-4-3-8-14(16)18)11-12-6-5-7-13(17)10-12/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyOPMLUCYGZNFVSR-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.06
Rot. Bonds4

About ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 103574688) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID103574688
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCCCC1=O
InChIInChI=1S/C16H19FO3/c1-2-20-15(19)16(9-4-3-8-14(16)18)11-12-6-5-7-13(17)10-12/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyOPMLUCYGZNFVSR-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.06
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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Related Compounds

ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574765
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 103574688) is ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(Cc2cccc(F)c2)CCCCC1=O.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is OPMLUCYGZNFVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-2-20-15(19)16(9-4-3-8-14(16)18)11-12-6-5-7-13(17)10-12/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).