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

C15H19ClFNO2 — CID 81155931

IUPAC3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO2/c16-13-8-12(3-5-14(13)17)10-18-7-1-2-11(9-18)4-6-15(19)20/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,19,20)
InChIKeyYDSXIDOVDKYVQK-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.56
Rot. Bonds5

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

3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 81155931) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
PubChem CID81155931
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO2/c16-13-8-12(3-5-14(13)17)10-18-7-1-2-11(9-18)4-6-15(19)20/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,19,20)
InChIKeyYDSXIDOVDKYVQK-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

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Related Compounds

(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 103038269
3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid
CID 122100925
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
CID 74244025
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 26327141
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid (CID 81155931) is 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is YDSXIDOVDKYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-13-8-12(3-5-14(13)17)10-18-7-1-2-11(9-18)4-6-15(19)20/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,19,20).
What are the key properties of 3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid?
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-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-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 81155931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).