1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid

C14H15F2NO3 — CID 122118890

IUPAC1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C14H15F2NO3/c1-8-5-9(14(19)20)7-17(6-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeySEVFUUUEFLLOFZ-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.15
Rot. Bonds2

About 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118890) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118890
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C14H15F2NO3/c1-8-5-9(14(19)20)7-17(6-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeySEVFUUUEFLLOFZ-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-5-methylpiperidin-1-yl)-(2,3-difluorophenyl)methanone
CID 79993492
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119668
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
1-(2-hydroxy-3-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117423
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
5-methyl-1-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122117997
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
(3,5-dimethylpiperidin-1-yl)-(3-fluoro-2-hydrazinylphenyl)methanone
CID 55100115
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122118890) is 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cccc(F)c2F)C1.
What is the InChIKey of 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SEVFUUUEFLLOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-8-5-9(14(19)20)7-17(6-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 283.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).