3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid

C16H19F2NO3 — CID 146109373

IUPAC3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCC(CCC(=O)O)C2)c(F)c1F
InChIInChI=1S/C16H19F2NO3/c1-10-4-6-12(15(18)14(10)17)16(22)19-8-2-3-11(9-19)5-7-13(20)21/h4,6,11H,2-3,5,7-9H2,1H3,(H,20,21)
InChIKeyYEONZBKNKUUYDL-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.99
Rot. Bonds4

About 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid

3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 146109373) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
PubChem CID146109373
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCC(CCC(=O)O)C2)c(F)c1F
InChIInChI=1S/C16H19F2NO3/c1-10-4-6-12(15(18)14(10)17)16(22)19-8-2-3-11(9-19)5-7-13(20)21/h4,6,11H,2-3,5,7-9H2,1H3,(H,20,21)
InChIKeyYEONZBKNKUUYDL-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 120727748
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
(2-fluoro-3-methylphenyl)-[(3R)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 124752994
(4-fluoro-2-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706029
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid (CID 146109373) is 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid is Cc1ccc(C(=O)N2CCCC(CCC(=O)O)C2)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is YEONZBKNKUUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10-4-6-12(15(18)14(10)17)16(22)19-8-2-3-11(9-19)5-7-13(20)21/h4,6,11H,2-3,5,7-9H2,1H3,(H,20,21).
What are the key properties of 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 146109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).