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

C17H21FN3O8- — CID 175677725

IUPAC(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylate
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-M
MW414.37 g/mol
LogP-2.02
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-dicarboxylate

(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylate (PubChem CID 175677725) has the molecular formula C17H21FN3O8- and a molecular weight of 414.37 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-dicarboxylate.

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-dicarboxylate
PubChem CID175677725
Molecular FormulaC17H21FN3O8-
Molecular Weight414.37 g/mol
Exact Mass414.13
IUPAC Name(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylate
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-M
XLogP-2.02
TPSA161.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylate with MolForge

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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-dicarboxylate?
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-dicarboxylate (CID 175677725) is (2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylate.
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-dicarboxylate?
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-dicarboxylate 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-dicarboxylate?
The InChIKey is HYHCOXKIKKNFFC-ZLTVYLPMSA-M. 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-dicarboxylate?
(2S,4R,5R)-4-acetyloxy-1-tert-butyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidin-1-ium-1,2-dicarboxylate has a molecular weight of 414.37 g/mol, XLogP of -2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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-dicarboxylate is sourced from PubChem (CID 175677725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).