3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile

C8H14N2O — CID 11435061

IUPAC3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@H]1CO
InChIInChI=1S/C8H14N2O/c9-4-2-6-10-5-1-3-8(10)7-11/h8,11H,1-3,5-7H2/t8-/m0/s1
InChIKeyLLAZEWFHCZQXTJ-QMMMGPOBSA-N
MW154.21 g/mol
LogP0.36
Rot. Bonds3

About 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile

3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 11435061) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID11435061
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@H]1CO
InChIInChI=1S/C8H14N2O/c9-4-2-6-10-5-1-3-8(10)7-11/h8,11H,1-3,5-7H2/t8-/m0/s1
InChIKeyLLAZEWFHCZQXTJ-QMMMGPOBSA-N
XLogP0.36
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile (CID 11435061) is 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile is N#CCCN1CCC[C@H]1CO.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is LLAZEWFHCZQXTJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14N2O/c9-4-2-6-10-5-1-3-8(10)7-11/h8,11H,1-3,5-7H2/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 154.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 11435061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).