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

C14H19N2O5+ — CID 16678201

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide
SMILESC=CCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C14H18N2O5/c1-2-5-15-13(20)9-4-3-6-16(7-9)14-12(19)11(18)10(8-17)21-14/h2-4,6-7,10-12,14,17-19H,1,5,8H2/p+1/t10-,11-,12-,14-/m1/s1
InChIKeyZNIFTCVXFQWOLS-HKUMRIAESA-O
MW295.32 g/mol
LogP-1.50
Rot. Bonds5

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide (PubChem CID 16678201) has the molecular formula C14H19N2O5+ and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide
PubChem CID16678201
Molecular FormulaC14H19N2O5+
Molecular Weight295.32 g/mol
Exact Mass295.13
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide
SMILESC=CCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C14H18N2O5/c1-2-5-15-13(20)9-4-3-6-16(7-9)14-12(19)11(18)10(8-17)21-14/h2-4,6-7,10-12,14,17-19H,1,5,8H2/p+1/t10-,11-,12-,14-/m1/s1
InChIKeyZNIFTCVXFQWOLS-HKUMRIAESA-O
XLogP-1.50
TPSA102.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide (CID 16678201) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide is C=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-prop-2-enylpyridin-1-ium-3-carboxamide?
The InChIKey is ZNIFTCVXFQWOLS-HKUMRIAESA-O. The full InChI is InChI=1S/C14H18N2O5/c1-2-5-15-13(20)9-4-3-6-16(7-9)14-12(19)11(18)10(8-17)21-14/h2-4,6-7,10-12,14,17-19H,1,5,8H2/p+1/t10-,11-,12-,14-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-prop-2-enylpyridin-1-ium-3-carboxamide has a molecular weight of 295.32 g/mol, XLogP of -1.50, 5 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-prop-2-enylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 16678201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).