1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

C12H15N3O6 — CID 43359739

IUPAC1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C12H15N3O6/c1-21-7-4-8(11(18)19)15(5-7)10(17)6-14-3-2-9(16)13-12(14)20/h2-3,7-8H,4-6H2,1H3,(H,18,19)(H,13,16,20)
InChIKeyYRHOCQQCHXFWIS-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.76
Rot. Bonds4

About 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43359739) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43359739
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C12H15N3O6/c1-21-7-4-8(11(18)19)15(5-7)10(17)6-14-3-2-9(16)13-12(14)20/h2-3,7-8H,4-6H2,1H3,(H,18,19)(H,13,16,20)
InChIKeyYRHOCQQCHXFWIS-UHFFFAOYSA-N
XLogP-1.76
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 43359739) is 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cn2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is YRHOCQQCHXFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-21-7-4-8(11(18)19)15(5-7)10(17)6-14-3-2-9(16)13-12(14)20/h2-3,7-8H,4-6H2,1H3,(H,18,19)(H,13,16,20).
What are the key properties of 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43359739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).