(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

C15H24N2O4S — CID 157039631

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2ccsc2)C1
InChIInChI=1S/C15H24N2O4S/c18-8-12-14(20)15(21)13(19)7-17(12)6-10-1-3-16(5-10)11-2-4-22-9-11/h2,4,9-10,12-15,18-21H,1,3,5-8H2/t10-,12+,13-,14+,15+/m0/s1
InChIKeyGGIZFRMZXKRKHT-XFZHLKPQSA-N
MW328.43 g/mol
LogP-0.67
Rot. Bonds4

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039631) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039631
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2ccsc2)C1
InChIInChI=1S/C15H24N2O4S/c18-8-12-14(20)15(21)13(19)7-17(12)6-10-1-3-16(5-10)11-2-4-22-9-11/h2,4,9-10,12-15,18-21H,1,3,5-8H2/t10-,12+,13-,14+,15+/m0/s1
InChIKeyGGIZFRMZXKRKHT-XFZHLKPQSA-N
XLogP-0.67
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
CID 157039541
(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039660
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039844
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
CID 155286497
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039629
1-thiophen-3-ylpyrrolidin-3-amine
CID 65099888
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039632
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039464
N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide
CID 157039898
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039353
(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166828361
cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039852

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039631) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2ccsc2)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is GGIZFRMZXKRKHT-XFZHLKPQSA-N. The full InChI is InChI=1S/C15H24N2O4S/c18-8-12-14(20)15(21)13(19)7-17(12)6-10-1-3-16(5-10)11-2-4-22-9-11/h2,4,9-10,12-15,18-21H,1,3,5-8H2/t10-,12+,13-,14+,15+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 328.43 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).