ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate

C17H22FNO3 — CID 46942874

IUPACethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCCN1C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C17H22FNO3/c1-4-22-16(21)17(3)9-5-6-10-19(17)15(20)13-7-8-14(18)12(2)11-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyJCTVLIXSGNCYKL-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.08
Rot. Bonds3

About ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate

ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate (PubChem CID 46942874) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
PubChem CID46942874
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nameethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCCN1C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C17H22FNO3/c1-4-22-16(21)17(3)9-5-6-10-19(17)15(20)13-7-8-14(18)12(2)11-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyJCTVLIXSGNCYKL-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943819
ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 71914014
[2-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 115267174
ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
CID 46947955
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
(1-ethoxycycloheptyl)-(4-fluoro-3-methylphenyl)methanone
CID 116750796
(4,4-diethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 63213419
1-(4-fluoro-3-methylbenzoyl)-9-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 163306693
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
9-benzyl-1-(4-fluoro-3-methylbenzoyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162625491
(4-fluoro-3-methylphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304379
(4-fluoro-3-methylphenyl)-(3-methylpyrrolidin-3-yl)methanone
CID 116570075

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate (CID 46942874) is ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate is CCOC(=O)C1(C)CCCCN1C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate?
The InChIKey is JCTVLIXSGNCYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-4-22-16(21)17(3)9-5-6-10-19(17)15(20)13-7-8-14(18)12(2)11-13/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate?
ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate is sourced from PubChem (CID 46942874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).