4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile

C17H30N2O — CID 81097412

IUPAC4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCC1(O)CCN(C2CC(C(C)(C)C)CCC2C#N)CC1
InChIInChI=1S/C17H30N2O/c1-16(2,3)14-6-5-13(12-18)15(11-14)19-9-7-17(4,20)8-10-19/h13-15,20H,5-11H2,1-4H3
InChIKeyNJQGXEQVVGQQDM-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.19
Rot. Bonds1

About 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile

4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 81097412) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID81097412
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESCC1(O)CCN(C2CC(C(C)(C)C)CCC2C#N)CC1
InChIInChI=1S/C17H30N2O/c1-16(2,3)14-6-5-13(12-18)15(11-14)19-9-7-17(4,20)8-10-19/h13-15,20H,5-11H2,1-4H3
InChIKeyNJQGXEQVVGQQDM-UHFFFAOYSA-N
XLogP3.19
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile (CID 81097412) is 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile is CC1(O)CCN(C2CC(C(C)(C)C)CCC2C#N)CC1.
What is the InChIKey of 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is NJQGXEQVVGQQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-16(2,3)14-6-5-13(12-18)15(11-14)19-9-7-17(4,20)8-10-19/h13-15,20H,5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 278.44 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 81097412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).