2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol

C9H17NO4 — CID 12852785

IUPAC2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol
SMILESC=CCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C9H17NO4/c1-2-3-10-4-7(12)9(14)8(13)6(10)5-11/h2,6-9,11-14H,1,3-5H2
InChIKeyHADVYIYJLZSYGH-UHFFFAOYSA-N
MW203.24 g/mol
LogP-2.07
Rot. Bonds3

About 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol

2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol (PubChem CID 12852785) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol
PubChem CID12852785
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol
SMILESC=CCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C9H17NO4/c1-2-3-10-4-7(12)9(14)8(13)6(10)5-11/h2,6-9,11-14H,1,3-5H2
InChIKeyHADVYIYJLZSYGH-UHFFFAOYSA-N
XLogP-2.07
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol (CID 12852785) is 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol is C=CCN1CC(O)C(O)C(O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol?
The InChIKey is HADVYIYJLZSYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-3-10-4-7(12)9(14)8(13)6(10)5-11/h2,6-9,11-14H,1,3-5H2.
What are the key properties of 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol?
2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol has a molecular weight of 203.24 g/mol, XLogP of -2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol is sourced from PubChem (CID 12852785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).