4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile

C15H26N2O — CID 62943564

IUPAC4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(N2CCC(O)C2)C1
InChIInChI=1S/C15H26N2O/c1-15(2,3)12-5-4-11(9-16)14(8-12)17-7-6-13(18)10-17/h11-14,18H,4-8,10H2,1-3H3
InChIKeyABFLZEIZRGAWNW-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.41
Rot. Bonds1

About 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile

4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 62943564) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID62943564
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(N2CCC(O)C2)C1
InChIInChI=1S/C15H26N2O/c1-15(2,3)12-5-4-11(9-16)14(8-12)17-7-6-13(18)10-17/h11-14,18H,4-8,10H2,1-3H3
InChIKeyABFLZEIZRGAWNW-UHFFFAOYSA-N
XLogP2.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.41
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-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile (CID 62943564) is 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(N2CCC(O)C2)C1.
What is the InChIKey of 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is ABFLZEIZRGAWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-15(2,3)12-5-4-11(9-16)14(8-12)17-7-6-13(18)10-17/h11-14,18H,4-8,10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 250.39 g/mol, XLogP of 2.41, 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-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62943564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).