(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol

C12H18N2O3 — CID 75529450

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](NCc2cccnc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H18N2O3/c15-7-9-4-10(12(17)11(9)16)14-6-8-2-1-3-13-5-8/h1-3,5,9-12,14-17H,4,6-7H2/t9-,10-,11-,12+/m1/s1
InChIKeyBHGPJMAPBRIGRN-KKOKHZNYSA-N
MW238.29 g/mol
LogP-0.73
Rot. Bonds4

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol (PubChem CID 75529450) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol
PubChem CID75529450
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](NCc2cccnc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H18N2O3/c15-7-9-4-10(12(17)11(9)16)14-6-8-2-1-3-13-5-8/h1-3,5,9-12,14-17H,4,6-7H2/t9-,10-,11-,12+/m1/s1
InChIKeyBHGPJMAPBRIGRN-KKOKHZNYSA-N
XLogP-0.73
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol (CID 75529450) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](NCc2cccnc2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
The InChIKey is BHGPJMAPBRIGRN-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-7-9-4-10(12(17)11(9)16)14-6-8-2-1-3-13-5-8/h1-3,5,9-12,14-17H,4,6-7H2/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol has a molecular weight of 238.29 g/mol, XLogP of -0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol is sourced from PubChem (CID 75529450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).