3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile

C11H20N2O — CID 47079800

IUPAC3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile
SMILESCC(C)C(O)C(C#N)CN1CCCC1
InChIInChI=1S/C11H20N2O/c1-9(2)11(14)10(7-12)8-13-5-3-4-6-13/h9-11,14H,3-6,8H2,1-2H3
InChIKeyVGBBYVBQIPIRLF-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.24
Rot. Bonds4

About 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile

3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile (PubChem CID 47079800) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile
PubChem CID47079800
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile
SMILESCC(C)C(O)C(C#N)CN1CCCC1
InChIInChI=1S/C11H20N2O/c1-9(2)11(14)10(7-12)8-13-5-3-4-6-13/h9-11,14H,3-6,8H2,1-2H3
InChIKeyVGBBYVBQIPIRLF-UHFFFAOYSA-N
XLogP1.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile?
The IUPAC name of 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile (CID 47079800) is 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile.
What is the SMILES notation for 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile?
The canonical SMILES for 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile is CC(C)C(O)C(C#N)CN1CCCC1.
What is the InChIKey of 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile?
The InChIKey is VGBBYVBQIPIRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-9(2)11(14)10(7-12)8-13-5-3-4-6-13/h9-11,14H,3-6,8H2,1-2H3.
What are the key properties of 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile?
3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile is sourced from PubChem (CID 47079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).