methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate

C12H15N3O4 — CID 78968031

IUPACmethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cccnc2=O)C1
InChIInChI=1S/C12H15N3O4/c1-19-11(17)9-3-6-14(7-9)10(16)8-15-5-2-4-13-12(15)18/h2,4-5,9H,3,6-8H2,1H3
InChIKeyXTQSREGIZIZMLV-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.74
Rot. Bonds3

About methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 78968031) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate
PubChem CID78968031
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cccnc2=O)C1
InChIInChI=1S/C12H15N3O4/c1-19-11(17)9-3-6-14(7-9)10(16)8-15-5-2-4-13-12(15)18/h2,4-5,9H,3,6-8H2,1H3
InChIKeyXTQSREGIZIZMLV-UHFFFAOYSA-N
XLogP-0.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate (CID 78968031) is methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)Cn2cccnc2=O)C1.
What is the InChIKey of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is XTQSREGIZIZMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-19-11(17)9-3-6-14(7-9)10(16)8-15-5-2-4-13-12(15)18/h2,4-5,9H,3,6-8H2,1H3.
What are the key properties of methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 265.27 g/mol, XLogP of -0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 78968031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).