3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid

C14H18Cl2N2O2 — CID 122100925

IUPAC3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(Cc2ncc(Cl)cc2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c15-11-6-12(16)13(17-7-11)9-18-5-1-2-10(8-18)3-4-14(19)20/h6-7,10H,1-5,8-9H2,(H,19,20)
InChIKeyQFRXBSHABWHKED-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.47
Rot. Bonds5

About 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid

3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 122100925) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid
PubChem CID122100925
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(Cc2ncc(Cl)cc2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c15-11-6-12(16)13(17-7-11)9-18-5-1-2-10(8-18)3-4-14(19)20/h6-7,10H,1-5,8-9H2,(H,19,20)
InChIKeyQFRXBSHABWHKED-UHFFFAOYSA-N
XLogP3.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
1-[(3,5-dichloro-2-pyridinyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 167872013
3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
3-[1-[(3-pyridin-2-ylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 146137457
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
3-[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 122101002
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
CID 74244025
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid (CID 122100925) is 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(Cc2ncc(Cl)cc2Cl)C1.
What is the InChIKey of 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is QFRXBSHABWHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c15-11-6-12(16)13(17-7-11)9-18-5-1-2-10(8-18)3-4-14(19)20/h6-7,10H,1-5,8-9H2,(H,19,20).
What are the key properties of 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid?
3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 317.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122100925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).