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

C11H23NO4 — CID 164628630

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol
SMILESCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H23NO4/c1-2-3-4-5-11(7-13)10(16)9(15)8(14)6-12-11/h8-10,12-16H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyATZIJQARFQJARY-ZRUFSTJUSA-N
MW233.31 g/mol
LogP-1.02
Rot. Bonds5

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol (PubChem CID 164628630) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol
PubChem CID164628630
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol
SMILESCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H23NO4/c1-2-3-4-5-11(7-13)10(16)9(15)8(14)6-12-11/h8-10,12-16H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyATZIJQARFQJARY-ZRUFSTJUSA-N
XLogP-1.02
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 57340004
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CID 122657820
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CID 10559165

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol (CID 164628630) is (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol is CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol?
The InChIKey is ATZIJQARFQJARY-ZRUFSTJUSA-N. The full InChI is InChI=1S/C11H23NO4/c1-2-3-4-5-11(7-13)10(16)9(15)8(14)6-12-11/h8-10,12-16H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol has a molecular weight of 233.31 g/mol, XLogP of -1.02, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-2-pentylpiperidine-3,4,5-triol is sourced from PubChem (CID 164628630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).