1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid

C16H19F2NO3 — CID 122112934

IUPAC1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC(C(=O)N1CC(C(=O)O)CCC1C)c1c(F)cccc1F
InChIInChI=1S/C16H19F2NO3/c1-9-6-7-11(16(21)22)8-19(9)15(20)10(2)14-12(17)4-3-5-13(14)18/h3-5,9-11H,6-8H2,1-2H3,(H,21,22)
InChIKeyLMTDVTMZUDLGBD-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.78
Rot. Bonds3

About 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122112934) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122112934
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC(C(=O)N1CC(C(=O)O)CCC1C)c1c(F)cccc1F
InChIInChI=1S/C16H19F2NO3/c1-9-6-7-11(16(21)22)8-19(9)15(20)10(2)14-12(17)4-3-5-13(14)18/h3-5,9-11H,6-8H2,1-2H3,(H,21,22)
InChIKeyLMTDVTMZUDLGBD-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
6-methyl-1-(2-pyridin-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113209
1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113084
6-methyl-1-(2-methyl-5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122112872
1-[2-[(4-chlorobenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114461
1-(3-ethyl-2-methylpentanoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112693
1-[3-[(2-fluorophenyl)sulfonylamino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114437
1-[2-(furan-2-carbonylamino)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083894
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114037
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122112934) is 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid is CC(C(=O)N1CC(C(=O)O)CCC1C)c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is LMTDVTMZUDLGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-9-6-7-11(16(21)22)8-19(9)15(20)10(2)14-12(17)4-3-5-13(14)18/h3-5,9-11H,6-8H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122112934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).