3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid

C15H17ClN2O2 — CID 63083625

IUPAC3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid
SMILESN#Cc1ccc(Cl)cc1N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C15H17ClN2O2/c16-13-5-4-12(9-17)14(8-13)18-7-1-2-11(10-18)3-6-15(19)20/h4-5,8,11H,1-3,6-7,10H2,(H,19,20)
InChIKeyAODDCBXIKKVKHL-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.29
Rot. Bonds4

About 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid

3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid (PubChem CID 63083625) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid
PubChem CID63083625
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid
SMILESN#Cc1ccc(Cl)cc1N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C15H17ClN2O2/c16-13-5-4-12(9-17)14(8-13)18-7-1-2-11(10-18)3-6-15(19)20/h4-5,8,11H,1-3,6-7,10H2,(H,19,20)
InChIKeyAODDCBXIKKVKHL-UHFFFAOYSA-N
XLogP3.29
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
CID 133304344
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
N-[[(3S)-1-(5-chloro-2-cyanophenyl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 124726563
3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
CID 117002672
3-[1-(3-cyanopyrazin-2-yl)piperidin-3-yl]propanoic acid
CID 55104922
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile
CID 56793477
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid (CID 63083625) is 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid is N#Cc1ccc(Cl)cc1N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid?
The InChIKey is AODDCBXIKKVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-13-5-4-12(9-17)14(8-13)18-7-1-2-11(10-18)3-6-15(19)20/h4-5,8,11H,1-3,6-7,10H2,(H,19,20).
What are the key properties of 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid?
3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid has a molecular weight of 292.77 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 63083625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).