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

C12H15N3O5 — CID 63146395

IUPAC1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C12H15N3O5/c1-12(10(18)19)2-3-15(6-12)9(17)5-7-4-8(16)14-11(20)13-7/h4H,2-3,5-6H2,1H3,(H,18,19)(H2,13,14,16,20)
InChIKeyPJBRZCDUFZEZGL-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.07
Rot. Bonds3

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

1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146395) 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]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146395
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C12H15N3O5/c1-12(10(18)19)2-3-15(6-12)9(17)5-7-4-8(16)14-11(20)13-7/h4H,2-3,5-6H2,1H3,(H,18,19)(H2,13,14,16,20)
InChIKeyPJBRZCDUFZEZGL-UHFFFAOYSA-N
XLogP-1.07
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 ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43355166
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]butanoic acid
CID 43360180
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008446
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid
CID 60827422
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]propanoic acid
CID 60989090
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]propanoic acid
CID 61008156
6-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 62372718
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid
CID 62822440
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030587
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123543
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144578
1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63146395) is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)C1.
What is the InChIKey of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PJBRZCDUFZEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(10(18)19)2-3-15(6-12)9(17)5-7-4-8(16)14-11(20)13-7/h4H,2-3,5-6H2,1H3,(H,18,19)(H2,13,14,16,20).
What are the key properties of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -1.07, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).