(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride

C8H18ClNO4 — CID 71316559

IUPAC(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCCN1CC(O)[C@@H](O)[C@H](O)C1CO.Cl
InChIInChI=1S/C8H17NO4.ClH/c1-2-9-3-6(11)8(13)7(12)5(9)4-10;/h5-8,10-13H,2-4H2,1H3;1H/t5?,6?,7-,8-;/m1./s1
InChIKeyYVZSBJPQUMOYLM-YSPZXBHMSA-N
MW227.69 g/mol
LogP-1.81
Rot. Bonds2

About (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride

(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride (PubChem CID 71316559) has the molecular formula C8H18ClNO4 and a molecular weight of 227.69 g/mol. Its IUPAC name is (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
PubChem CID71316559
Molecular FormulaC8H18ClNO4
Molecular Weight227.69 g/mol
Exact Mass227.09
IUPAC Name(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCCN1CC(O)[C@@H](O)[C@H](O)C1CO.Cl
InChIInChI=1S/C8H17NO4.ClH/c1-2-9-3-6(11)8(13)7(12)5(9)4-10;/h5-8,10-13H,2-4H2,1H3;1H/t5?,6?,7-,8-;/m1./s1
InChIKeyYVZSBJPQUMOYLM-YSPZXBHMSA-N
XLogP-1.81
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The IUPAC name of (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride (CID 71316559) is (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride.
What is the SMILES notation for (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The canonical SMILES for (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride is CCN1CC(O)[C@@H](O)[C@H](O)C1CO.Cl.
What is the InChIKey of (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The InChIKey is YVZSBJPQUMOYLM-YSPZXBHMSA-N. The full InChI is InChI=1S/C8H17NO4.ClH/c1-2-9-3-6(11)8(13)7(12)5(9)4-10;/h5-8,10-13H,2-4H2,1H3;1H/t5?,6?,7-,8-;/m1./s1.
What are the key properties of (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride is sourced from PubChem (CID 71316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).