1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile

C13H22N2O — CID 58689170

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(N2CC[C@H](O)C2)CC1
InChIInChI=1S/C13H22N2O/c1-12(2)4-6-13(10-14,7-5-12)15-8-3-11(16)9-15/h11,16H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyJHRHPXJCCPWQAN-NSHDSACASA-N
MW222.33 g/mol
LogP1.92
Rot. Bonds1

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 58689170) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID58689170
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(N2CC[C@H](O)C2)CC1
InChIInChI=1S/C13H22N2O/c1-12(2)4-6-13(10-14,7-5-12)15-8-3-11(16)9-15/h11,16H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyJHRHPXJCCPWQAN-NSHDSACASA-N
XLogP1.92
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(1,4,4-trimethylcyclohexyl)pyrrolidin-3-ol
CID 58689258
(3S)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-ol
CID 58689270
1-(1,4,4-Trimethylcyclohexyl)pyrrolidin-3-ol
CID 72392867
3-(1,2-Dimethylpyrrolidin-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile;ethane
CID 172308635
2-(3-Hydroxypyrrolidin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 62942616
2-(3-Hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 62943178
4-Ethyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 62943180
2-(3-Hydroxypyrrolidin-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 62943371
4-Tert-butyl-2-(3-hydroxypyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 62943564
1-(4,4-Dimethylcyclohexyl)pyrrolidin-3-ol
CID 83831424
6-(3-Hydroxypyrrolidin-1-yl)-2,2-dimethylhexanenitrile
CID 106709994
6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile
CID 106713822

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 58689170) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(N2CC[C@H](O)C2)CC1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is JHRHPXJCCPWQAN-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(2)4-6-13(10-14,7-5-12)15-8-3-11(16)9-15/h11,16H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 222.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 58689170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).