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

C11H23NO4 — CID 173374212

IUPAC(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
SMILESCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C11H23NO4/c1-2-3-4-5-12-6-9(14)11(16)10(15)8(12)7-13/h8-11,13-16H,2-7H2,1H3/t8?,9-,10+,11+/m0/s1
InChIKeyHCZQIIVHWYFIPW-NVEZCULWSA-N
MW233.31 g/mol
LogP-1.06
Rot. Bonds5

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

(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol (PubChem CID 173374212) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
PubChem CID173374212
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Name(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
SMILESCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C11H23NO4/c1-2-3-4-5-12-6-9(14)11(16)10(15)8(12)7-13/h8-11,13-16H,2-7H2,1H3/t8?,9-,10+,11+/m0/s1
InChIKeyHCZQIIVHWYFIPW-NVEZCULWSA-N
XLogP-1.06
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(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
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(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
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
(3R,4R,5S)-2-(hydroxymethyl)-1-(5-trimethylsilylhexyl)piperidine-3,4,5-triol
CID 173332684
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol?
The IUPAC name of (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol (CID 173374212) is (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol?
The canonical SMILES for (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol is CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)C1CO.
What is the InChIKey of (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol?
The InChIKey is HCZQIIVHWYFIPW-NVEZCULWSA-N. The full InChI is InChI=1S/C11H23NO4/c1-2-3-4-5-12-6-9(14)11(16)10(15)8(12)7-13/h8-11,13-16H,2-7H2,1H3/t8?,9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol?
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol has a molecular weight of 233.31 g/mol, XLogP of -1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol is sourced from PubChem (CID 173374212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).