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

C13H17N3O6 — CID 101456608

IUPACmethyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)C[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O6/c1-7-5-15(12(19)14-11(7)18)10-4-9(22-8(2)17)6-16(10)13(20)21-3/h5,9-10H,4,6H2,1-3H3,(H,14,18,19)/t9-,10+/m1/s1
InChIKeyMAGDXQQGIQDCKP-ZJUUUORDSA-N
MW311.29 g/mol
LogP-0.25
Rot. Bonds2

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

methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 101456608) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID101456608
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Namemethyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)C[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O6/c1-7-5-15(12(19)14-11(7)18)10-4-9(22-8(2)17)6-16(10)13(20)21-3/h5,9-10H,4,6H2,1-3H3,(H,14,18,19)/t9-,10+/m1/s1
InChIKeyMAGDXQQGIQDCKP-ZJUUUORDSA-N
XLogP-0.25
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (CID 101456608) is methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@H](OC(C)=O)C[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is MAGDXQQGIQDCKP-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-7-5-15(12(19)14-11(7)18)10-4-9(22-8(2)17)6-16(10)13(20)21-3/h5,9-10H,4,6H2,1-3H3,(H,14,18,19)/t9-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
methyl (2S,4R)-4-acetyloxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 311.29 g/mol, XLogP of -0.25, 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-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101456608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).