1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide

C13H19N2O5+ — CID 16678200

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide
SMILESCCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C13H18N2O5/c1-2-14-12(19)8-4-3-5-15(6-8)13-11(18)10(17)9(7-16)20-13/h3-6,9-11,13,16-18H,2,7H2,1H3/p+1/t9-,10-,11-,13-/m1/s1
InChIKeyWUVBPHAZSKZADH-PRULPYPASA-O
MW283.30 g/mol
LogP-1.66
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide (PubChem CID 16678200) has the molecular formula C13H19N2O5+ and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide
PubChem CID16678200
Molecular FormulaC13H19N2O5+
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide
SMILESCCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C13H18N2O5/c1-2-14-12(19)8-4-3-5-15(6-8)13-11(18)10(17)9(7-16)20-13/h3-6,9-11,13,16-18H,2,7H2,1H3/p+1/t9-,10-,11-,13-/m1/s1
InChIKeyWUVBPHAZSKZADH-PRULPYPASA-O
XLogP-1.66
TPSA102.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide (CID 16678200) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide is CCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide?
The InChIKey is WUVBPHAZSKZADH-PRULPYPASA-O. The full InChI is InChI=1S/C13H18N2O5/c1-2-14-12(19)8-4-3-5-15(6-8)13-11(18)10(17)9(7-16)20-13/h3-6,9-11,13,16-18H,2,7H2,1H3/p+1/t9-,10-,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide has a molecular weight of 283.30 g/mol, XLogP of -1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-ethylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 16678200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).