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

C12H18N2O3 — CID 118986939

IUPAC(2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1
InChIInChI=1S/C12H18N2O3/c15-8-10-12(17)11(16)3-6-14(10)7-9-1-4-13-5-2-9/h1-2,4-5,10-12,15-17H,3,6-8H2/t10-,11-,12-/m1/s1
InChIKeyKMSQTUBWNNZBRF-IJLUTSLNSA-N
MW238.29 g/mol
LogP-0.63
Rot. Bonds3

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

(2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol (PubChem CID 118986939) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol
PubChem CID118986939
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1
InChIInChI=1S/C12H18N2O3/c15-8-10-12(17)11(16)3-6-14(10)7-9-1-4-13-5-2-9/h1-2,4-5,10-12,15-17H,3,6-8H2/t10-,11-,12-/m1/s1
InChIKeyKMSQTUBWNNZBRF-IJLUTSLNSA-N
XLogP-0.63
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol (CID 118986939) is (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1.
What is the InChIKey of (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol?
The InChIKey is KMSQTUBWNNZBRF-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-8-10-12(17)11(16)3-6-14(10)7-9-1-4-13-5-2-9/h1-2,4-5,10-12,15-17H,3,6-8H2/t10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol?
(2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol has a molecular weight of 238.29 g/mol, XLogP of -0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(hydroxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3,4-diol is sourced from PubChem (CID 118986939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).