methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C12H15N3O6 — CID 155378681

IUPACmethyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O6/c1-21-11(19)8-4-7(16)5-15(8)10(18)6-14-3-2-9(17)13-12(14)20/h2-3,7-8,16H,4-6H2,1H3,(H,13,17,20)/t7-,8+/m1/s1
InChIKeyZFAVUTFJUMAFSS-SFYZADRCSA-N
MW297.27 g/mol
LogP-2.33
Rot. Bonds3

About methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 155378681) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID155378681
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namemethyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O6/c1-21-11(19)8-4-7(16)5-15(8)10(18)6-14-3-2-9(17)13-12(14)20/h2-3,7-8,16H,4-6H2,1H3,(H,13,17,20)/t7-,8+/m1/s1
InChIKeyZFAVUTFJUMAFSS-SFYZADRCSA-N
XLogP-2.33
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 155378681) is methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZFAVUTFJUMAFSS-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-21-11(19)8-4-7(16)5-15(8)10(18)6-14-3-2-9(17)13-12(14)20/h2-3,7-8,16H,4-6H2,1H3,(H,13,17,20)/t7-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 297.27 g/mol, XLogP of -2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 155378681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).