(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol

C15H21NO4 — CID 6438405

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccccc1
InChIInChI=1S/C15H21NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-7,12-15,17-20H,8-10H2/b7-4+/t12-,13+,14-,15-/m1/s1
InChIKeyNNWNPDDADBLYNP-VHAFJGENSA-N
MW279.34 g/mol
LogP-0.54
Rot. Bonds4

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol (PubChem CID 6438405) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol
PubChem CID6438405
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccccc1
InChIInChI=1S/C15H21NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-7,12-15,17-20H,8-10H2/b7-4+/t12-,13+,14-,15-/m1/s1
InChIKeyNNWNPDDADBLYNP-VHAFJGENSA-N
XLogP-0.54
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol (CID 6438405) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol?
The InChIKey is NNWNPDDADBLYNP-VHAFJGENSA-N. The full InChI is InChI=1S/C15H21NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-7,12-15,17-20H,8-10H2/b7-4+/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol has a molecular weight of 279.34 g/mol, XLogP of -0.54, 4 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-[(E)-3-phenylprop-2-enyl]piperidine-3,4,5-triol is sourced from PubChem (CID 6438405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).