(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol

C14H29NO3 — CID 15946960

IUPAC(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol
SMILESCCCCCCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-9-15-10-8-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyVBOVNJAWQKFFPI-MGPQQGTHSA-N
MW259.39 g/mol
LogP1.14
Rot. Bonds8

About (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol

(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol (PubChem CID 15946960) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol
PubChem CID15946960
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol
SMILESCCCCCCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-9-15-10-8-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyVBOVNJAWQKFFPI-MGPQQGTHSA-N
XLogP1.14
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol (CID 15946960) is (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol is CCCCCCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol?
The InChIKey is VBOVNJAWQKFFPI-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-9-15-10-8-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol?
(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol has a molecular weight of 259.39 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol is sourced from PubChem (CID 15946960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).