(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile

C8H14N2O — CID 166040812

IUPAC(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile
SMILESCC(C)C1C[C@H](O)CN1C#N
InChIInChI=1S/C8H14N2O/c1-6(2)8-3-7(11)4-10(8)5-9/h6-8,11H,3-4H2,1-2H3/t7-,8?/m0/s1
InChIKeyCJFXLUQDVJUHGQ-JAMMHHFISA-N
MW154.21 g/mol
LogP0.56
Rot. Bonds1

About (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile

(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile (PubChem CID 166040812) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile
PubChem CID166040812
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile
SMILESCC(C)C1C[C@H](O)CN1C#N
InChIInChI=1S/C8H14N2O/c1-6(2)8-3-7(11)4-10(8)5-9/h6-8,11H,3-4H2,1-2H3/t7-,8?/m0/s1
InChIKeyCJFXLUQDVJUHGQ-JAMMHHFISA-N
XLogP0.56
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-1,5-di(propan-2-yl)pyrrolidin-3-ol
CID 99134697
1-(3-methylbutyl)-5-propan-2-ylpyrrolidin-3-ol
CID 102568692
1-(cyclopropylmethyl)-5-propan-2-ylpyrrolidin-3-ol
CID 102568695
(3S,5S)-1-tert-butylsulfonyl-5-propan-2-ylpyrrolidin-3-ol
CID 102393425
1-phenyl-5-propan-2-ylpyrrolidin-3-ol
CID 154695322
(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol
CID 21348453
3,4-dihydroxy-2-methylpyrrolidine-1-carbonitrile
CID 156893726
1-ethynyl-4-methyl-2-propan-2-ylpyrrolidine
CID 167643568
(2R)-1-methyl-2-propan-2-ylaziridine
CID 140882357
6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile
CID 13084755
3-(3-propan-2-ylazetidin-1-yl)cyclobutan-1-ol
CID 104550257
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propanenitrile
CID 63764847

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile?
The IUPAC name of (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile (CID 166040812) is (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile.
What is the SMILES notation for (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile?
The canonical SMILES for (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile is CC(C)C1C[C@H](O)CN1C#N.
What is the InChIKey of (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile?
The InChIKey is CJFXLUQDVJUHGQ-JAMMHHFISA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(2)8-3-7(11)4-10(8)5-9/h6-8,11H,3-4H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile?
(4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile has a molecular weight of 154.21 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 166040812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).