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

C11H23NO4 — CID 25009085

IUPAC(2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]1CO
InChIInChI=1S/C11H23NO4/c1-3-4-5-12-6-8(14)10(15)11(2,16)9(12)7-13/h8-10,13-16H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyHGVYIAFDXKCCDO-UKKRHICBSA-N
MW233.31 g/mol
LogP-1.06
Rot. Bonds4

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

(2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol (PubChem CID 25009085) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol
PubChem CID25009085
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Name(2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]1CO
InChIInChI=1S/C11H23NO4/c1-3-4-5-12-6-8(14)10(15)11(2,16)9(12)7-13/h8-10,13-16H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyHGVYIAFDXKCCDO-UKKRHICBSA-N
XLogP-1.06
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
CID 56653039
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol
CID 69118879
(1-dodecylaziridin-2-yl)methanol
CID 87744504
1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol
CID 68620020
(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 67670723
(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
CID 51050496
1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 175678790
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 156737514

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol (CID 25009085) is (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol is CCCCN1C[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol?
The InChIKey is HGVYIAFDXKCCDO-UKKRHICBSA-N. The full InChI is InChI=1S/C11H23NO4/c1-3-4-5-12-6-8(14)10(15)11(2,16)9(12)7-13/h8-10,13-16H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol has a molecular weight of 233.31 g/mol, XLogP of -1.06, 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)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 25009085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).