ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate

C17H21FO3 — CID 103574765

IUPACethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2cc(F)ccc2C)CCCCC1=O
InChIInChI=1S/C17H21FO3/c1-3-21-16(20)17(9-5-4-6-15(17)19)11-13-10-14(18)8-7-12(13)2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyDELBRNVCYRGYDN-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.37
Rot. Bonds4

About ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 103574765) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID103574765
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Nameethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2cc(F)ccc2C)CCCCC1=O
InChIInChI=1S/C17H21FO3/c1-3-21-16(20)17(9-5-4-6-15(17)19)11-13-10-14(18)8-7-12(13)2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyDELBRNVCYRGYDN-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.37
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-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574688
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469684
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 103574765) is ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(Cc2cc(F)ccc2C)CCCCC1=O.
What is the InChIKey of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is DELBRNVCYRGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-3-21-16(20)17(9-5-4-6-15(17)19)11-13-10-14(18)8-7-12(13)2/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).