1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C12H15N3O5 — CID 63722268

IUPAC1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)CC1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6-4-15(5-8(6)11(18)19)10(17)3-7-2-9(16)14-12(20)13-7/h2,6,8H,3-5H2,1H3,(H,18,19)(H2,13,14,16,20)
InChIKeyNQAHXBFMHSJWIK-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.22
Rot. Bonds3

About 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63722268) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63722268
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)CC1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6-4-15(5-8(6)11(18)19)10(17)3-7-2-9(16)14-12(20)13-7/h2,6,8H,3-5H2,1H3,(H,18,19)(H2,13,14,16,20)
InChIKeyNQAHXBFMHSJWIK-UHFFFAOYSA-N
XLogP-1.22
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63722268) is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)CC1C(=O)O.
What is the InChIKey of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NQAHXBFMHSJWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6-4-15(5-8(6)11(18)19)10(17)3-7-2-9(16)14-12(20)13-7/h2,6,8H,3-5H2,1H3,(H,18,19)(H2,13,14,16,20).
What are the key properties of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63722268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).