1-tert-butyl-4-hydroxypiperidine-4-carbonitrile

C10H18N2O — CID 4561497

IUPAC1-tert-butyl-4-hydroxypiperidine-4-carbonitrile
SMILESCC(C)(C)N1CCC(O)(C#N)CC1
InChIInChI=1S/C10H18N2O/c1-9(2,3)12-6-4-10(13,8-11)5-7-12/h13H,4-7H2,1-3H3
InChIKeyLBUMJYYHFKAEKZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.14
Rot. Bonds

About 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile

1-tert-butyl-4-hydroxypiperidine-4-carbonitrile (PubChem CID 4561497) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-4-hydroxypiperidine-4-carbonitrile
PubChem CID4561497
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-tert-butyl-4-hydroxypiperidine-4-carbonitrile
SMILESCC(C)(C)N1CCC(O)(C#N)CC1
InChIInChI=1S/C10H18N2O/c1-9(2,3)12-6-4-10(13,8-11)5-7-12/h13H,4-7H2,1-3H3
InChIKeyLBUMJYYHFKAEKZ-UHFFFAOYSA-N
XLogP1.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.14
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-hydroxypiperidine-4-carbonitrile?
The IUPAC name of 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile (CID 4561497) is 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile is CC(C)(C)N1CCC(O)(C#N)CC1.
What is the InChIKey of 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile?
The InChIKey is LBUMJYYHFKAEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(2,3)12-6-4-10(13,8-11)5-7-12/h13H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-hydroxypiperidine-4-carbonitrile?
1-tert-butyl-4-hydroxypiperidine-4-carbonitrile has a molecular weight of 182.27 g/mol, XLogP of 1.14, 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-hydroxypiperidine-4-carbonitrile is sourced from PubChem (CID 4561497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).