1-benzylpiperidine-4-carboxylic acid;hydrochloride

C13H18ClNO2 — CID 45075017

IUPAC1-benzylpiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,15,16);1H
InChIKeyTVVLCSICKUPMHY-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.40
Rot. Bonds3

About 1-benzylpiperidine-4-carboxylic acid;hydrochloride

1-benzylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 45075017) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-benzylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID45075017
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-benzylpiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,15,16);1H
InChIKeyTVVLCSICKUPMHY-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzylpiperidine-4-carboxylic acid;hydrochloride (CID 45075017) is 1-benzylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzylpiperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is TVVLCSICKUPMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,15,16);1H.
What are the key properties of 1-benzylpiperidine-4-carboxylic acid;hydrochloride?
1-benzylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45075017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).