methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate

C12H13FIN3O6 — CID 101456618

IUPACmethyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)[C@@H](I)[C@@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H13FIN3O6/c1-5(18)23-7-4-17(12(21)22-2)10(8(7)14)16-3-6(13)9(19)15-11(16)20/h3,7-8,10H,4H2,1-2H3,(H,15,19,20)/t7-,8+,10+/m0/s1
InChIKeyNZPJAKTVEPJSFG-QXFUBDJGSA-N
MW441.15 g/mol
LogP-0.01
Rot. Bonds2

About methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate

methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate (PubChem CID 101456618) has the molecular formula C12H13FIN3O6 and a molecular weight of 441.15 g/mol. Its IUPAC name is methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate
PubChem CID101456618
Molecular FormulaC12H13FIN3O6
Molecular Weight441.15 g/mol
Exact Mass440.98
IUPAC Namemethyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)[C@@H](I)[C@@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H13FIN3O6/c1-5(18)23-7-4-17(12(21)22-2)10(8(7)14)16-3-6(13)9(19)15-11(16)20/h3,7-8,10H,4H2,1-2H3,(H,15,19,20)/t7-,8+,10+/m0/s1
InChIKeyNZPJAKTVEPJSFG-QXFUBDJGSA-N
XLogP-0.01
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate (CID 101456618) is methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate is COC(=O)N1C[C@H](OC(C)=O)[C@@H](I)[C@@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate?
The InChIKey is NZPJAKTVEPJSFG-QXFUBDJGSA-N. The full InChI is InChI=1S/C12H13FIN3O6/c1-5(18)23-7-4-17(12(21)22-2)10(8(7)14)16-3-6(13)9(19)15-11(16)20/h3,7-8,10H,4H2,1-2H3,(H,15,19,20)/t7-,8+,10+/m0/s1.
What are the key properties of methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate?
methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate has a molecular weight of 441.15 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate is sourced from PubChem (CID 101456618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).