tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate

C28H37N3O8 — CID 56595393

About tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate (PubChem CID 56595393) has the molecular formula C28H37N3O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 56595393
• Molecular Formula: C28H37N3O8
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.26
• IUPAC Name: tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
• SMILES: Cc1cn(C[C@@H]2C[C@@H](OCC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C28H37N3O8/c1-18-14-29(25(35)31(23(18)33)24(34)19-11-9-8-10-12-19)15-20-13-21(37-17-22(32)38-27(2,3)4)16-30(20)26(36)39-28(5,6)7/h8-12,14,20-21H,13,15-17H2,1-7H3/t20-,21+/m0/s1
• InChIKey: SNNXHQDRDUMYAV-LEWJYISDSA-N
• XLogP: 2.74
• TPSA: 126.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate (CID 56595393) is tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate is Cc1cn(C[C@@H]2C[C@@H](OCC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O.

What is the InChIKey of tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The InChIKey is SNNXHQDRDUMYAV-LEWJYISDSA-N. The full InChI is InChI=1S/C28H37N3O8/c1-18-14-29(25(35)31(23(18)33)24(34)19-11-9-8-10-12-19)15-20-13-21(37-17-22(32)38-27(2,3)4)16-30(20)26(36)39-28(5,6)7/h8-12,14,20-21H,13,15-17H2,1-7H3/t20-,21+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56595393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).