4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile

C9H16N2O — CID 103728413

IUPAC4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
SMILESCC1(O)CCN(CCCC#N)C1
InChIInChI=1S/C9H16N2O/c1-9(12)4-7-11(8-9)6-3-2-5-10/h12H,2-4,6-8H2,1H3
InChIKeyRTAYFBDJUCEHRM-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.75
Rot. Bonds3

About 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile

4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile (PubChem CID 103728413) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
PubChem CID103728413
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
SMILESCC1(O)CCN(CCCC#N)C1
InChIInChI=1S/C9H16N2O/c1-9(12)4-7-11(8-9)6-3-2-5-10/h12H,2-4,6-8H2,1H3
InChIKeyRTAYFBDJUCEHRM-UHFFFAOYSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile
CID 103368051
4-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile
CID 113339919
3-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile
CID 126773543
3-Fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
CID 126992952
3-Hydroxy-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 61977993
3-Hydroxy-1-methylpyrrolidine-3-carbonitrile
CID 62976231
2-(3-Hydroxy-1-methylpyrrolidin-3-yl)acetonitrile
CID 79117050
3-[(Dimethylamino)methyl]-1-methylpyrrolidin-3-ol
CID 84731456
3-Methyl-1-(2-methylpropyl)pyrrolidin-3-ol
CID 103728485
3-Methyl-1-propylpyrrolidin-3-ol
CID 103728575
1-Tert-butyl-3-hydroxypyrrolidine-3-carbonitrile
CID 129031334
1-(2,2-Dimethylpropyl)-3-methylpyrrolidin-3-ol
CID 131063486

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
The IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile (CID 103728413) is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile is CC1(O)CCN(CCCC#N)C1.
What is the InChIKey of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
The InChIKey is RTAYFBDJUCEHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(12)4-7-11(8-9)6-3-2-5-10/h12H,2-4,6-8H2,1H3.
What are the key properties of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 103728413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).