3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile

C10H18N2O — CID 130719664

IUPAC3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(CO)C1C
InChIInChI=1S/C10H18N2O/c1-8(3-5-11)12-6-4-10(7-13)9(12)2/h8-10,13H,3-4,6-7H2,1-2H3
InChIKeyVEPGAHLAJFQPLA-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.99
Rot. Bonds3

About 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile

3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile (PubChem CID 130719664) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile
PubChem CID130719664
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(CO)C1C
InChIInChI=1S/C10H18N2O/c1-8(3-5-11)12-6-4-10(7-13)9(12)2/h8-10,13H,3-4,6-7H2,1-2H3
InChIKeyVEPGAHLAJFQPLA-UHFFFAOYSA-N
XLogP0.99
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile (CID 130719664) is 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile is CC(CC#N)N1CCC(CO)C1C.
What is the InChIKey of 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile?
The InChIKey is VEPGAHLAJFQPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(3-5-11)12-6-4-10(7-13)9(12)2/h8-10,13H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile?
3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile has a molecular weight of 182.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 130719664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).