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

C10H21NO4 — CID 11816841

IUPAC(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1
InChIKeyUQRORFVVSGFNRO-AATLWQCWSA-N
MW219.28 g/mol
LogP-1.45
Rot. Bonds4

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

(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 11816841) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID11816841
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1
InChIKeyUQRORFVVSGFNRO-AATLWQCWSA-N
XLogP-1.45
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 11816841) is (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol is CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is UQRORFVVSGFNRO-AATLWQCWSA-N. The full InChI is InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 219.28 g/mol, XLogP of -1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 11816841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).