(2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol

C13H25NO3 — CID 155286593

IUPAC(2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCCCC1
InChIInChI=1S/C13H25NO3/c1-9-12(16)13(17)11(15)8-14(9)7-10-5-3-2-4-6-10/h9-13,15-17H,2-8H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyACUWUSOZSXVZDG-GWNIPJSYSA-N
MW243.35 g/mol
LogP0.35
Rot. Bonds2

About (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol (PubChem CID 155286593) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol
PubChem CID155286593
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCCCC1
InChIInChI=1S/C13H25NO3/c1-9-12(16)13(17)11(15)8-14(9)7-10-5-3-2-4-6-10/h9-13,15-17H,2-8H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyACUWUSOZSXVZDG-GWNIPJSYSA-N
XLogP0.35
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol (CID 155286593) is (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCCCC1.
What is the InChIKey of (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol?
The InChIKey is ACUWUSOZSXVZDG-GWNIPJSYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9-12(16)13(17)11(15)8-14(9)7-10-5-3-2-4-6-10/h9-13,15-17H,2-8H2,1H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol has a molecular weight of 243.35 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-(cyclohexylmethyl)-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155286593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).