1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

C11H13F2N2O4+ — CID 71142974

IUPAC1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c1
InChIInChI=1S/C11H12F2N2O4/c12-11(13)8(17)7(5-16)19-10(11)15-3-1-2-6(4-15)9(14)18/h1-4,7-8,10,16-17H,5H2,(H-,14,18)/p+1/t7-,8+,10-/m1/s1
InChIKeyMKMDAXXYPAUUKH-KHQFGBGNSA-O
MW275.23 g/mol
LogP-1.04
Rot. Bonds3

About 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide (PubChem CID 71142974) has the molecular formula C11H13F2N2O4+ and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
PubChem CID71142974
Molecular FormulaC11H13F2N2O4+
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c1
InChIInChI=1S/C11H12F2N2O4/c12-11(13)8(17)7(5-16)19-10(11)15-3-1-2-6(4-15)9(14)18/h1-4,7-8,10,16-17H,5H2,(H-,14,18)/p+1/t7-,8+,10-/m1/s1
InChIKeyMKMDAXXYPAUUKH-KHQFGBGNSA-O
XLogP-1.04
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide (CID 71142974) is 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c1.
What is the InChIKey of 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is MKMDAXXYPAUUKH-KHQFGBGNSA-O. The full InChI is InChI=1S/C11H12F2N2O4/c12-11(13)8(17)7(5-16)19-10(11)15-3-1-2-6(4-15)9(14)18/h1-4,7-8,10,16-17H,5H2,(H-,14,18)/p+1/t7-,8+,10-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide?
1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 275.23 g/mol, XLogP of -1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 71142974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).