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

C15H19NO4 — CID 15021792

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC#Cc1ccccc1
InChIInChI=1S/C15H19NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-15,17-20H,8-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyMPBXGEJDCODCRV-LXTVHRRPSA-N
MW277.32 g/mol
LogP-1.20
Rot. Bonds2

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol (PubChem CID 15021792) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol
PubChem CID15021792
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC#Cc1ccccc1
InChIInChI=1S/C15H19NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-15,17-20H,8-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyMPBXGEJDCODCRV-LXTVHRRPSA-N
XLogP-1.20
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol (CID 15021792) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC#Cc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol?
The InChIKey is MPBXGEJDCODCRV-LXTVHRRPSA-N. The full InChI is InChI=1S/C15H19NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-15,17-20H,8-10H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol has a molecular weight of 277.32 g/mol, XLogP of -1.20, 2 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-(3-phenylprop-2-ynyl)piperidine-3,4,5-triol is sourced from PubChem (CID 15021792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).