(2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol

C13H21NO3S — CID 155286516

IUPAC(2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCc1ccsc1
InChIInChI=1S/C13H21NO3S/c1-9-12(16)13(17)11(15)7-14(9)5-2-3-10-4-6-18-8-10/h4,6,8-9,11-13,15-17H,2-3,5,7H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyQJLQVXBNDOFXPL-GWNIPJSYSA-N
MW271.38 g/mol
LogP0.47
Rot. Bonds4

About (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol (PubChem CID 155286516) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol
PubChem CID155286516
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCc1ccsc1
InChIInChI=1S/C13H21NO3S/c1-9-12(16)13(17)11(15)7-14(9)5-2-3-10-4-6-18-8-10/h4,6,8-9,11-13,15-17H,2-3,5,7H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyQJLQVXBNDOFXPL-GWNIPJSYSA-N
XLogP0.47
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol (CID 155286516) is (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCc1ccsc1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
The InChIKey is QJLQVXBNDOFXPL-GWNIPJSYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9-12(16)13(17)11(15)7-14(9)5-2-3-10-4-6-18-8-10/h4,6,8-9,11-13,15-17H,2-3,5,7H2,1H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol has a molecular weight of 271.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-1-(3-thiophen-3-ylpropyl)piperidine-3,4,5-triol is sourced from PubChem (CID 155286516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).