methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

C12H14IN3O6 — CID 46899510

IUPACmethyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)C[C@H]1n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H14IN3O6/c1-6(17)22-7-3-9(16(4-7)12(20)21-2)15-5-8(13)10(18)14-11(15)19/h5,7,9H,3-4H2,1-2H3,(H,14,18,19)/t7-,9+/m1/s1
InChIKeyNXVLBMICTMCDOZ-APPZFPTMSA-N
MW423.16 g/mol
LogP0.04
Rot. Bonds2

About methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 46899510) has the molecular formula C12H14IN3O6 and a molecular weight of 423.16 g/mol. Its IUPAC name is methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID46899510
Molecular FormulaC12H14IN3O6
Molecular Weight423.16 g/mol
Exact Mass422.99
IUPAC Namemethyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)C[C@H]1n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H14IN3O6/c1-6(17)22-7-3-9(16(4-7)12(20)21-2)15-5-8(13)10(18)14-11(15)19/h5,7,9H,3-4H2,1-2H3,(H,14,18,19)/t7-,9+/m1/s1
InChIKeyNXVLBMICTMCDOZ-APPZFPTMSA-N
XLogP0.04
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.16
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (CID 46899510) is methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@H](OC(C)=O)C[C@H]1n1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is NXVLBMICTMCDOZ-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14IN3O6/c1-6(17)22-7-3-9(16(4-7)12(20)21-2)15-5-8(13)10(18)14-11(15)19/h5,7,9H,3-4H2,1-2H3,(H,14,18,19)/t7-,9+/m1/s1.
What are the key properties of methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 423.16 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46899510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).