1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile

C11H20N2O — CID 46498289

IUPAC1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile
SMILESCC1CN(C(C)(C)C)CCC1(O)C#N
InChIInChI=1S/C11H20N2O/c1-9-7-13(10(2,3)4)6-5-11(9,14)8-12/h9,14H,5-7H2,1-4H3
InChIKeyQKFJLOQJDHYYSP-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.38
Rot. Bonds

About 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile

1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile (PubChem CID 46498289) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile
PubChem CID46498289
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile
SMILESCC1CN(C(C)(C)C)CCC1(O)C#N
InChIInChI=1S/C11H20N2O/c1-9-7-13(10(2,3)4)6-5-11(9,14)8-12/h9,14H,5-7H2,1-4H3
InChIKeyQKFJLOQJDHYYSP-UHFFFAOYSA-N
XLogP1.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile (CID 46498289) is 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile is CC1CN(C(C)(C)C)CCC1(O)C#N.
What is the InChIKey of 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile?
The InChIKey is QKFJLOQJDHYYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-9-7-13(10(2,3)4)6-5-11(9,14)8-12/h9,14H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile?
1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile has a molecular weight of 196.29 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hydroxy-3-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 46498289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).