1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride

C20H32ClNO3 — CID 129318355

IUPAC1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1ccc(C(O)CCCN2CCC(C(=O)O)CC2)cc1.Cl
InChIInChI=1S/C20H31NO3.ClH/c1-20(2,3)17-8-6-15(7-9-17)18(22)5-4-12-21-13-10-16(11-14-21)19(23)24;/h6-9,16,18,22H,4-5,10-14H2,1-3H3,(H,23,24);1H
InChIKeyAHZRTWYNLVTOMC-UHFFFAOYSA-N
MW369.93 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride

1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 129318355) has the molecular formula C20H32ClNO3 and a molecular weight of 369.93 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID129318355
Molecular FormulaC20H32ClNO3
Molecular Weight369.93 g/mol
Exact Mass369.21
IUPAC Name1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1ccc(C(O)CCCN2CCC(C(=O)O)CC2)cc1.Cl
InChIInChI=1S/C20H31NO3.ClH/c1-20(2,3)17-8-6-15(7-9-17)18(22)5-4-12-21-13-10-16(11-14-21)19(23)24;/h6-9,16,18,22H,4-5,10-14H2,1-3H3,(H,23,24);1H
InChIKeyAHZRTWYNLVTOMC-UHFFFAOYSA-N
XLogP4.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.93
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(R)-(+)-Terfenadine
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(R)-fexofenadine
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4-Piperidinecarboxylic acid, 1-(3-hydroxy-3-phenylpropyl)-4-phenyl-, ethyl ester, hydrochloride (1:1)
CID 19260
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CID 24018644
Fexofenadine N-Oxide (~85%)
CID 89106375
(S)-fexofenadine
CID 6603853
(1RS)-1-(4-(1,1-Dimethylethyl)phenyl)-4-(4-(diphenylmethyl)piperidin-1-yl)butan-1-ol
CID 59872275

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride (CID 129318355) is 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride is CC(C)(C)c1ccc(C(O)CCCN2CCC(C(=O)O)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is AHZRTWYNLVTOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.ClH/c1-20(2,3)17-8-6-15(7-9-17)18(22)5-4-12-21-13-10-16(11-14-21)19(23)24;/h6-9,16,18,22H,4-5,10-14H2,1-3H3,(H,23,24);1H.
What are the key properties of 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride?
1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 369.93 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 129318355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).