2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile

C11H20N2O — CID 130986060

IUPAC2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)CN1CC[C@H](O)C1
InChIInChI=1S/C11H20N2O/c1-11(2,3)9(6-12)7-13-5-4-10(14)8-13/h9-10,14H,4-5,7-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyIUBYMKOVJLGPCD-AXDSSHIGSA-N
MW196.29 g/mol
LogP1.24
Rot. Bonds2

About 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile

2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile (PubChem CID 130986060) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile
PubChem CID130986060
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)CN1CC[C@H](O)C1
InChIInChI=1S/C11H20N2O/c1-11(2,3)9(6-12)7-13-5-4-10(14)8-13/h9-10,14H,4-5,7-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyIUBYMKOVJLGPCD-AXDSSHIGSA-N
XLogP1.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[(3-hydroxyazetidin-1-yl)methyl]propanenitrile
CID 103372187
3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
CID 60649366
3-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1,2-diol
CID 103857755
1-[(2S)-3-methyl-2-(methylamino)butyl]pyrrolidin-3-ol
CID 53487330
1-(2-hydroxy-3-methoxypropyl)pyrrolidin-3-ol
CID 63930667
(3R)-1-(2-methylpentyl)pyrrolidin-3-ol
CID 66291662
1-(3,3-dimethylbutyl)pyrrolidin-3-ol
CID 18768948
1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-ol
CID 130501782
(3S)-1-(3-cyclopentyl-2-hydroxypropyl)pyrrolidin-3-ol
CID 103160998
(3R)-1-(3-cyclopentyl-2-hydroxypropyl)pyrrolidin-3-ol
CID 103160997
1-(2-hydroxy-2,3-dimethylbutyl)pyrrolidin-3-ol
CID 114449091
2-(3-hydroxypyrrolidin-1-yl)butanenitrile
CID 62916642

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile?
The IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile (CID 130986060) is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile is CC(C)(C)C(C#N)CN1CC[C@H](O)C1.
What is the InChIKey of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile?
The InChIKey is IUBYMKOVJLGPCD-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H20N2O/c1-11(2,3)9(6-12)7-13-5-4-10(14)8-13/h9-10,14H,4-5,7-8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile?
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile is sourced from PubChem (CID 130986060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).