(2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol

C11H16N2O3 — CID 44568589

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccncc1
InChIInChI=1S/C11H16N2O3/c14-7-9-11(16)10(15)6-13(9)5-8-1-3-12-4-2-8/h1-4,9-11,14-16H,5-7H2/t9-,10+,11-/m1/s1
InChIKeyRUOOJHJSHXRXAF-OUAUKWLOSA-N
MW224.26 g/mol
LogP-1.02
Rot. Bonds3

About (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol (PubChem CID 44568589) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
PubChem CID44568589
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccncc1
InChIInChI=1S/C11H16N2O3/c14-7-9-11(16)10(15)6-13(9)5-8-1-3-12-4-2-8/h1-4,9-11,14-16H,5-7H2/t9-,10+,11-/m1/s1
InChIKeyRUOOJHJSHXRXAF-OUAUKWLOSA-N
XLogP-1.02
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol (CID 44568589) is (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccncc1.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol?
The InChIKey is RUOOJHJSHXRXAF-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-7-9-11(16)10(15)6-13(9)5-8-1-3-12-4-2-8/h1-4,9-11,14-16H,5-7H2/t9-,10+,11-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol has a molecular weight of 224.26 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 44568589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).