methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate

C13H17N3O6 — CID 67676061

IUPACmethyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O6/c1-7-4-15(13(21)14-11(7)19)6-10(18)16-5-8(17)3-9(16)12(20)22-2/h4,8-9,17H,3,5-6H2,1-2H3,(H,14,19,21)/t8-,9+/m1/s1
InChIKeyYCZROCBWAAPBLV-BDAKNGLRSA-N
MW311.29 g/mol
LogP-2.02
Rot. Bonds3

About methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 67676061) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID67676061
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O6/c1-7-4-15(13(21)14-11(7)19)6-10(18)16-5-8(17)3-9(16)12(20)22-2/h4,8-9,17H,3,5-6H2,1-2H3,(H,14,19,21)/t8-,9+/m1/s1
InChIKeyYCZROCBWAAPBLV-BDAKNGLRSA-N
XLogP-2.02
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate (CID 67676061) is methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is YCZROCBWAAPBLV-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-7-4-15(13(21)14-11(7)19)6-10(18)16-5-8(17)3-9(16)12(20)22-2/h4,8-9,17H,3,5-6H2,1-2H3,(H,14,19,21)/t8-,9+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 311.29 g/mol, XLogP of -2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67676061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).