2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile

C9H16N2O — CID 105352576

IUPAC2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
SMILESCCC(C#N)N1CCC(C)(O)C1
InChIInChI=1S/C9H16N2O/c1-3-8(6-10)11-5-4-9(2,12)7-11/h8,12H,3-5,7H2,1-2H3
InChIKeyIEKIPBKOBZYBMQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.75
Rot. Bonds2

About 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile

2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile (PubChem CID 105352576) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
PubChem CID105352576
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
SMILESCCC(C#N)N1CCC(C)(O)C1
InChIInChI=1S/C9H16N2O/c1-3-8(6-10)11-5-4-9(2,12)7-11/h8,12H,3-5,7H2,1-2H3
InChIKeyIEKIPBKOBZYBMQ-UHFFFAOYSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
The IUPAC name of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile (CID 105352576) is 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile is CCC(C#N)N1CCC(C)(O)C1.
What is the InChIKey of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
The InChIKey is IEKIPBKOBZYBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-8(6-10)11-5-4-9(2,12)7-11/h8,12H,3-5,7H2,1-2H3.
What are the key properties of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile?
2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 105352576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).