6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile

C12H22N2O — CID 106713822

IUPAC6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1CC[C@@H](O)C1
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)6-3-4-7-14-8-5-11(15)9-14/h11,15H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyKEULABINNIIHPO-LLVKDONJSA-N
MW210.32 g/mol
LogP1.77
Rot. Bonds5

About 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile

6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106713822) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106713822
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1CC[C@@H](O)C1
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)6-3-4-7-14-8-5-11(15)9-14/h11,15H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyKEULABINNIIHPO-LLVKDONJSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.77
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-Hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile
CID 47079800
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 58689170
(3R)-2-tert-butyl-1-ethylpyrrolidin-3-ol
CID 155380706
(3S)-1-(2,2-dimethylheptyl)pyrrolidin-3-ol
CID 156149993
(2R)-2-tert-butyl-1-methylpyrrolidin-3-ol
CID 162765283
(2S)-2-tert-butyl-1-methylpyrrolidin-3-ol
CID 162765409
1-(4,4-Dimethylpentyl)pyrrolidin-3-ol
CID 164736676
Ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile
CID 164870303
(2R,3R)-2-tert-butyl-1-methylpyrrolidin-3-ol
CID 166696933
(2R,3S)-2-tert-butyl-1-methylpyrrolidin-3-ol
CID 166696945
1-(4,4-Dimethylhexyl)pyrrolidin-3-ol
CID 167001483
1-(4,4-Dimethylheptyl)pyrrolidin-3-ol
CID 167001704

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile (CID 106713822) is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCN1CC[C@@H](O)C1.
What is the InChIKey of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is KEULABINNIIHPO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,10-13)6-3-4-7-14-8-5-11(15)9-14/h11,15H,3-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile?
6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 210.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).