3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid

C15H17ClFNO3 — CID 81265149

IUPAC3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H17ClFNO3/c16-12-3-1-2-11(14(12)17)15(21)18-8-6-10(7-9-18)4-5-13(19)20/h1-3,10H,4-9H2,(H,19,20)
InChIKeyURKNOHAWTWYVSE-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.20
Rot. Bonds4

About 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid

3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid (PubChem CID 81265149) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
PubChem CID81265149
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H17ClFNO3/c16-12-3-1-2-11(14(12)17)15(21)18-8-6-10(7-9-18)4-5-13(19)20/h1-3,10H,4-9H2,(H,19,20)
InChIKeyURKNOHAWTWYVSE-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62216443
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
[4-(2-chloroethoxy)piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 82701310
3-[1-(5-fluoro-2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 115298494
3-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62217825
3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
CID 82877917
3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid
CID 107986609
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
3-[1-(2,4-dihydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62218166
(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid (CID 81265149) is 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid?
The InChIKey is URKNOHAWTWYVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c16-12-3-1-2-11(14(12)17)15(21)18-8-6-10(7-9-18)4-5-13(19)20/h1-3,10H,4-9H2,(H,19,20).
What are the key properties of 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid?
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid has a molecular weight of 313.76 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 81265149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).