3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

C13H16N2O3 — CID 44568545

IUPAC3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C13H16N2O3/c14-5-9-2-1-3-10(4-9)6-15-7-12(17)13(18)11(15)8-16/h1-4,11-13,16-18H,6-8H2/t11-,12+,13-/m1/s1
InChIKeyWPZTXMYFNWNBKC-FRRDWIJNSA-N
MW248.28 g/mol
LogP-0.54
Rot. Bonds3

About 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 44568545) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID44568545
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C13H16N2O3/c14-5-9-2-1-3-10(4-9)6-15-7-12(17)13(18)11(15)8-16/h1-4,11-13,16-18H,6-8H2/t11-,12+,13-/m1/s1
InChIKeyWPZTXMYFNWNBKC-FRRDWIJNSA-N
XLogP-0.54
TPSA87.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 44568545) is 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)c1.
What is the InChIKey of 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is WPZTXMYFNWNBKC-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-5-9-2-1-3-10(4-9)6-15-7-12(17)13(18)11(15)8-16/h1-4,11-13,16-18H,6-8H2/t11-,12+,13-/m1/s1.
What are the key properties of 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 44568545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).