3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile

C8H14N2O2 — CID 69419168

IUPAC3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1C[C@@H](O)CC1CO
InChIInChI=1S/C8H14N2O2/c9-2-1-3-10-5-8(12)4-7(10)6-11/h7-8,11-12H,1,3-6H2/t7?,8-/m0/s1
InChIKeyOTCPFJIGXXVLRG-MQWKRIRWSA-N
MW170.21 g/mol
LogP-0.67
Rot. Bonds3

About 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile

3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 69419168) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID69419168
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1C[C@@H](O)CC1CO
InChIInChI=1S/C8H14N2O2/c9-2-1-3-10-5-8(12)4-7(10)6-11/h7-8,11-12H,1,3-6H2/t7?,8-/m0/s1
InChIKeyOTCPFJIGXXVLRG-MQWKRIRWSA-N
XLogP-0.67
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile (CID 69419168) is 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile is N#CCCN1C[C@@H](O)CC1CO.
What is the InChIKey of 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is OTCPFJIGXXVLRG-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H14N2O2/c9-2-1-3-10-5-8(12)4-7(10)6-11/h7-8,11-12H,1,3-6H2/t7?,8-/m0/s1.
What are the key properties of 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile?
3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 170.21 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 69419168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).