(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid

C17H23FN3O8+ — CID 175677726

IUPAC(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@](C)(C(=O)O)[N+](C(=O)O)(C(C)(C)C)[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C17H22FN3O8/c1-8(22)29-10-6-17(5,13(24)25)21(15(27)28,16(2,3)4)12(10)20-7-9(18)11(23)19-14(20)26/h7,10,12H,6H2,1-5H3,(H2-,19,23,24,25,26,27,28)/p+1/t10-,12-,17+,21?/m1/s1
InChIKeyHYHCOXKIKKNFFC-ZLTVYLPMSA-O
MW416.38 g/mol
LogP0.65
Rot. Bonds3

About (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid

(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid (PubChem CID 175677726) has the molecular formula C17H23FN3O8+ and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
PubChem CID175677726
Molecular FormulaC17H23FN3O8+
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@](C)(C(=O)O)[N+](C(=O)O)(C(C)(C)C)[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C17H22FN3O8/c1-8(22)29-10-6-17(5,13(24)25)21(15(27)28,16(2,3)4)12(10)20-7-9(18)11(23)19-14(20)26/h7,10,12H,6H2,1-5H3,(H2-,19,23,24,25,26,27,28)/p+1/t10-,12-,17+,21?/m1/s1
InChIKeyHYHCOXKIKKNFFC-ZLTVYLPMSA-O
XLogP0.65
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid (CID 175677726) is (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid is CC(=O)O[C@@H]1C[C@@](C)(C(=O)O)[N+](C(=O)O)(C(C)(C)C)[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The InChIKey is HYHCOXKIKKNFFC-ZLTVYLPMSA-O. The full InChI is InChI=1S/C17H22FN3O8/c1-8(22)29-10-6-17(5,13(24)25)21(15(27)28,16(2,3)4)12(10)20-7-9(18)11(23)19-14(20)26/h7,10,12H,6H2,1-5H3,(H2-,19,23,24,25,26,27,28)/p+1/t10-,12-,17+,21?/m1/s1.
What are the key properties of (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid is sourced from PubChem (CID 175677726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).