(1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride

C21H34ClNO — CID 3078236

IUPAC(1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H]1CC[C@H](O)[C@@H](N2CCC(c3ccccc3)CC2)C1.Cl
InChIInChI=1S/C21H33NO.ClH/c1-21(2,3)18-9-10-20(23)19(15-18)22-13-11-17(12-14-22)16-7-5-4-6-8-16;/h4-8,17-20,23H,9-15H2,1-3H3;1H/t18-,19+,20+;/m1./s1
InChIKeyOGNMMIHKPJDMSL-SFZWVAMRSA-N
MW351.96 g/mol
LogP4.86
Rot. Bonds2

About (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride

(1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride (PubChem CID 3078236) has the molecular formula C21H34ClNO and a molecular weight of 351.96 g/mol. Its IUPAC name is (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride
PubChem CID3078236
Molecular FormulaC21H34ClNO
Molecular Weight351.96 g/mol
Exact Mass351.23
IUPAC Name(1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H]1CC[C@H](O)[C@@H](N2CCC(c3ccccc3)CC2)C1.Cl
InChIInChI=1S/C21H33NO.ClH/c1-21(2,3)18-9-10-20(23)19(15-18)22-13-11-17(12-14-22)16-7-5-4-6-8-16;/h4-8,17-20,23H,9-15H2,1-3H3;1H/t18-,19+,20+;/m1./s1
InChIKeyOGNMMIHKPJDMSL-SFZWVAMRSA-N
XLogP4.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride?
The IUPAC name of (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride (CID 3078236) is (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride?
The canonical SMILES for (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride is CC(C)(C)[C@@H]1CC[C@H](O)[C@@H](N2CCC(c3ccccc3)CC2)C1.Cl.
What is the InChIKey of (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride?
The InChIKey is OGNMMIHKPJDMSL-SFZWVAMRSA-N. The full InChI is InChI=1S/C21H33NO.ClH/c1-21(2,3)18-9-10-20(23)19(15-18)22-13-11-17(12-14-22)16-7-5-4-6-8-16;/h4-8,17-20,23H,9-15H2,1-3H3;1H/t18-,19+,20+;/m1./s1.
What are the key properties of (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride?
(1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride has a molecular weight of 351.96 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-tert-butyl-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 3078236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).