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

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Related Compounds

4-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-4-phenylpiperidine-1-carboxamide
CID 119061368
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
CID 97304408
2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid
CID 150500650
2-[(1-methylpiperidin-3-yl)methylamino]-2-phenylpropan-1-ol
CID 105057805
(2R)-2-hydroxy-2-(1-hydroxycyclohexyl)-2-phenylacetic acid
CID 92524264
2,2,2-trifluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-phenylacetamide
CID 20598070
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
N-methyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxo-4-phenylbutanamide
CID 95208686
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672274
2-(1-methylpiperidin-4-yl)-1,1-diphenylethanol;hydrochloride
CID 54609205
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357

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).