(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid

C24H47N3O14 — CID 11707038

IUPAC(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H21NO4.C8H17NO4.C6H9NO6/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12;1-2-9-3-6(11)8(13)7(12)5(9)4-10;8-2-1(6(12)13)7-5(11)4(10)3(2)9/h7-10,12-15H,2-6H2,1H3;5-8,10-13H,2-4H2,1H3;1-4,8-10H,(H,7,11)(H,12,13)/t7-,8+,9-,10-;5-,6+,7-,8-;1-,2+,3-,4+/m110/s1
InChIKeyJQUZTMAEADRUAV-SEGOQUKZSA-N
MW601.65 g/mol
LogP-7.04
Rot. Bonds7

About (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid

(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid (PubChem CID 11707038) has the molecular formula C24H47N3O14 and a molecular weight of 601.65 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
PubChem CID11707038
Molecular FormulaC24H47N3O14
Molecular Weight601.65 g/mol
Exact Mass601.31
IUPAC Name(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H21NO4.C8H17NO4.C6H9NO6/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12;1-2-9-3-6(11)8(13)7(12)5(9)4-10;8-2-1(6(12)13)7-5(11)4(10)3(2)9/h7-10,12-15H,2-6H2,1H3;5-8,10-13H,2-4H2,1H3;1-4,8-10H,(H,7,11)(H,12,13)/t7-,8+,9-,10-;5-,6+,7-,8-;1-,2+,3-,4+/m110/s1
InChIKeyJQUZTMAEADRUAV-SEGOQUKZSA-N
XLogP-7.04
TPSA295.41 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 5-7.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid with MolForge

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Related Compounds

(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
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride
CID 171394490
1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 175678790
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid (CID 11707038) is (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid is CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid?
The InChIKey is JQUZTMAEADRUAV-SEGOQUKZSA-N. The full InChI is InChI=1S/C10H21NO4.C8H17NO4.C6H9NO6/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12;1-2-9-3-6(11)8(13)7(12)5(9)4-10;8-2-1(6(12)13)7-5(11)4(10)3(2)9/h7-10,12-15H,2-6H2,1H3;5-8,10-13H,2-4H2,1H3;1-4,8-10H,(H,7,11)(H,12,13)/t7-,8+,9-,10-;5-,6+,7-,8-;1-,2+,3-,4+/m110/s1.
What are the key properties of (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid?
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid has a molecular weight of 601.65 g/mol, XLogP of -7.04, 7 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid is sourced from PubChem (CID 11707038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).