3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid

C16H19ClFNO3 — CID 117044948

IUPAC3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1cc(Cl)c(C(=O)N2CCCCC2CCC(=O)O)cc1F
InChIInChI=1S/C16H19ClFNO3/c1-10-8-13(17)12(9-14(10)18)16(22)19-7-3-2-4-11(19)5-6-15(20)21/h8-9,11H,2-7H2,1H3,(H,20,21)
InChIKeyLRDJKAUMDPWPBC-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.65
Rot. Bonds4

About 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid

3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid (PubChem CID 117044948) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
PubChem CID117044948
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1cc(Cl)c(C(=O)N2CCCCC2CCC(=O)O)cc1F
InChIInChI=1S/C16H19ClFNO3/c1-10-8-13(17)12(9-14(10)18)16(22)19-7-3-2-4-11(19)5-6-15(20)21/h8-9,11H,2-7H2,1H3,(H,20,21)
InChIKeyLRDJKAUMDPWPBC-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-5-fluoro-4-methylphenyl)-[2-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 117044959
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
CID 125118075
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189
[2-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701238
3-[(2R)-1-(7-fluoro-2-methylquinoline-3-carbonyl)piperidin-2-yl]propanoic acid
CID 124697534

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid (CID 117044948) is 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid is Cc1cc(Cl)c(C(=O)N2CCCCC2CCC(=O)O)cc1F.
What is the InChIKey of 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
The InChIKey is LRDJKAUMDPWPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-10-8-13(17)12(9-14(10)18)16(22)19-7-3-2-4-11(19)5-6-15(20)21/h8-9,11H,2-7H2,1H3,(H,20,21).
What are the key properties of 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid?
3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid has a molecular weight of 327.78 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 117044948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).