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

C16H25NO4 — CID 503980

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1ccccc1
InChIInChI=1S/C16H25NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-16,18-21H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyCMXXOCMJVYQVOI-QKPAOTATSA-N
MW295.38 g/mol
LogP-0.23
Rot. Bonds6

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol (PubChem CID 503980) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol
PubChem CID503980
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1ccccc1
InChIInChI=1S/C16H25NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-16,18-21H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyCMXXOCMJVYQVOI-QKPAOTATSA-N
XLogP-0.23
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol (CID 503980) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol?
The InChIKey is CMXXOCMJVYQVOI-QKPAOTATSA-N. The full InChI is InChI=1S/C16H25NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-16,18-21H,4-5,8-11H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol has a molecular weight of 295.38 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol is sourced from PubChem (CID 503980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).