(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol

C15H23NO4 — CID 157039383

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol
SMILESCc1ccccc1CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C15H23NO4/c1-10-4-2-3-5-11(10)6-7-16-8-13(18)15(20)14(19)12(16)9-17/h2-5,12-15,17-20H,6-9H2,1H3/t12-,13-,14+,15+/m0/s1
InChIKeyKBDHYZWKDZWNHU-BYNSBNAKSA-N
MW281.35 g/mol
LogP-0.70
Rot. Bonds4

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol (PubChem CID 157039383) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol
PubChem CID157039383
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol
SMILESCc1ccccc1CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C15H23NO4/c1-10-4-2-3-5-11(10)6-7-16-8-13(18)15(20)14(19)12(16)9-17/h2-5,12-15,17-20H,6-9H2,1H3/t12-,13-,14+,15+/m0/s1
InChIKeyKBDHYZWKDZWNHU-BYNSBNAKSA-N
XLogP-0.70
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 155286685
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039442
(2S,3R,4R,5S)-1-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039654
(3R,4R,5S)-2-(hydroxymethyl)-1-[(2-trimethylsilylphenyl)methyl]piperidine-3,4,5-triol
CID 173332614
2-(hydroxymethyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-diol
CID 75971095
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2R,4R)-1-(2-ethoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137484008
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol
CID 123186070

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol (CID 157039383) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol is Cc1ccccc1CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol?
The InChIKey is KBDHYZWKDZWNHU-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-4-2-3-5-11(10)6-7-16-8-13(18)15(20)14(19)12(16)9-17/h2-5,12-15,17-20H,6-9H2,1H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol has a molecular weight of 281.35 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).