2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid

C15H17F2NO3 — CID 115528867

IUPAC2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
SMILESCCN1C(=O)CCC(C(=O)O)C1c1cccc(C(F)F)c1
InChIInChI=1S/C15H17F2NO3/c1-2-18-12(19)7-6-11(15(20)21)13(18)9-4-3-5-10(8-9)14(16)17/h3-5,8,11,13-14H,2,6-7H2,1H3,(H,20,21)
InChIKeyWASHNGPQHLIWIV-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.01
Rot. Bonds4

About 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid

2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid (PubChem CID 115528867) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
PubChem CID115528867
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
SMILESCCN1C(=O)CCC(C(=O)O)C1c1cccc(C(F)F)c1
InChIInChI=1S/C15H17F2NO3/c1-2-18-12(19)7-6-11(15(20)21)13(18)9-4-3-5-10(8-9)14(16)17/h3-5,8,11,13-14H,2,6-7H2,1H3,(H,20,21)
InChIKeyWASHNGPQHLIWIV-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 23345224
(2S,3R)-2-(2-chlorophenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 51982847
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 40800623
(2R,3R)-2-(3-chlorophenyl)-N,1-diethyl-N-methyl-6-oxopiperidine-3-carboxamide
CID 110090490
5-amino-6-[3-(difluoromethyl)phenyl]-1-(2-methoxyethyl)piperidin-2-one
CID 115529120
1-(cyclopropylmethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 102549060
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 95358886
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 110087715
(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 16762508

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid (CID 115528867) is 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid is CCN1C(=O)CCC(C(=O)O)C1c1cccc(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid?
The InChIKey is WASHNGPQHLIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-2-18-12(19)7-6-11(15(20)21)13(18)9-4-3-5-10(8-9)14(16)17/h3-5,8,11,13-14H,2,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid?
2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 115528867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).