1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

C14H17ClN2O2 — CID 71432530

IUPAC1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C14H16N2O2.ClH/c15-9-11-1-3-12(4-2-11)10-16-7-5-13(6-8-16)14(17)18;/h1-4,13H,5-8,10H2,(H,17,18);1H
InChIKeyXRBTURSHOKFCDJ-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.28
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 71432530) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID71432530
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C14H16N2O2.ClH/c15-9-11-1-3-12(4-2-11)10-16-7-5-13(6-8-16)14(17)18;/h1-4,13H,5-8,10H2,(H,17,18);1H
InChIKeyXRBTURSHOKFCDJ-UHFFFAOYSA-N
XLogP2.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (CID 71432530) is 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.N#Cc1ccc(CN2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is XRBTURSHOKFCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.ClH/c15-9-11-1-3-12(4-2-11)10-16-7-5-13(6-8-16)14(17)18;/h1-4,13H,5-8,10H2,(H,17,18);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 280.75 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).