2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride

C21H32ClNO3 — CID 53447282

IUPAC2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride
SMILESCN1CCCC(CC(C(=O)O)(c2ccccc2)C2(O)CCCCC2)C1.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-22-14-8-9-17(16-22)15-21(19(23)24,18-10-4-2-5-11-18)20(25)12-6-3-7-13-20;/h2,4-5,10-11,17,25H,3,6-9,12-16H2,1H3,(H,23,24);1H
InChIKeyVFQAJZBEPWEZRN-UHFFFAOYSA-N
MW381.94 g/mol
LogP3.86
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride

2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride (PubChem CID 53447282) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride
PubChem CID53447282
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride
SMILESCN1CCCC(CC(C(=O)O)(c2ccccc2)C2(O)CCCCC2)C1.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-22-14-8-9-17(16-22)15-21(19(23)24,18-10-4-2-5-11-18)20(25)12-6-3-7-13-20;/h2,4-5,10-11,17,25H,3,6-9,12-16H2,1H3,(H,23,24);1H
InChIKeyVFQAJZBEPWEZRN-UHFFFAOYSA-N
XLogP3.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride?
The IUPAC name of 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride (CID 53447282) is 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride is CN1CCCC(CC(C(=O)O)(c2ccccc2)C2(O)CCCCC2)C1.Cl.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride?
The InChIKey is VFQAJZBEPWEZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3.ClH/c1-22-14-8-9-17(16-22)15-21(19(23)24,18-10-4-2-5-11-18)20(25)12-6-3-7-13-20;/h2,4-5,10-11,17,25H,3,6-9,12-16H2,1H3,(H,23,24);1H.
What are the key properties of 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride?
2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride has a molecular weight of 381.94 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 53447282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).