ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21N3O7 — CID 7633047

About ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7633047) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 7633047
• Molecular Formula: C18H21N3O7
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.14
• IUPAC Name: ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)c1C
• InChI: InChI=1S/C18H21N3O7/c1-5-27-17(25)14-9(2)15(19-10(14)3)16(24)11(4)28-13(23)8-21-7-6-12(22)20-18(21)26/h6-7,11,19H,5,8H2,1-4H3,(H,20,22,26)/t11-/m1/s1
• InChIKey: DFTHUKMCXDQQLU-LLVKDONJSA-N
• XLogP: 0.47
• TPSA: 140.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7633047) is ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)c1C.

What is the InChIKey of ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is DFTHUKMCXDQQLU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-5-27-17(25)14-9(2)15(19-10(14)3)16(24)11(4)28-13(23)8-21-7-6-12(22)20-18(21)26/h6-7,11,19H,5,8H2,1-4H3,(H,20,22,26)/t11-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).