dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate

C15H19N3O8 — CID 10248499

IUPACdimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)N1C(=O)OC
InChIInChI=1S/C15H19N3O8/c1-7-6-17(14(22)16-11(7)20)12-10(26-8(2)19)5-9(13(21)24-3)18(12)15(23)25-4/h6,9-10,12H,5H2,1-4H3,(H,16,20,22)/t9-,10+,12+/m0/s1
InChIKeyWSPKFLNCUBPJSU-HOSYDEDBSA-N
MW369.33 g/mol
LogP-0.71
Rot. Bonds3

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

dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10248499) has the molecular formula C15H19N3O8 and a molecular weight of 369.33 g/mol. Its IUPAC name is dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID10248499
Molecular FormulaC15H19N3O8
Molecular Weight369.33 g/mol
Exact Mass369.12
IUPAC Namedimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)N1C(=O)OC
InChIInChI=1S/C15H19N3O8/c1-7-6-17(14(22)16-11(7)20)12-10(26-8(2)19)5-9(13(21)24-3)18(12)15(23)25-4/h6,9-10,12H,5H2,1-4H3,(H,16,20,22)/t9-,10+,12+/m0/s1
InChIKeyWSPKFLNCUBPJSU-HOSYDEDBSA-N
XLogP-0.71
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate (CID 10248499) is dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is WSPKFLNCUBPJSU-HOSYDEDBSA-N. The full InChI is InChI=1S/C15H19N3O8/c1-7-6-17(14(22)16-11(7)20)12-10(26-8(2)19)5-9(13(21)24-3)18(12)15(23)25-4/h6,9-10,12H,5H2,1-4H3,(H,16,20,22)/t9-,10+,12+/m0/s1.
What are the key properties of dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 369.33 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10248499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).