3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid

C15H19ClFNO2 — CID 114866899

IUPAC3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H19ClFNO2/c16-13-2-3-14(17)12(9-13)10-18-7-5-11(6-8-18)1-4-15(19)20/h2-3,9,11H,1,4-8,10H2,(H,19,20)
InChIKeyNXCZYPUMRHUHIR-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.56
Rot. Bonds5

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

3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 114866899) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
PubChem CID114866899
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H19ClFNO2/c16-13-2-3-14(17)12(9-13)10-18-7-5-11(6-8-18)1-4-15(19)20/h2-3,9,11H,1,4-8,10H2,(H,19,20)
InChIKeyNXCZYPUMRHUHIR-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-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-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile
CID 117044806
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid
CID 65060027
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid (CID 114866899) is 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is NXCZYPUMRHUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-13-2-3-14(17)12(9-13)10-18-7-5-11(6-8-18)1-4-15(19)20/h2-3,9,11H,1,4-8,10H2,(H,19,20).
What are the key properties of 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 299.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 114866899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).