2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate

C31H44N2O7 — CID 71043717

About 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 71043717) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
• PubChem CID: 71043717
• Molecular Formula: C31H44N2O7
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.31
• IUPAC Name: 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
• SMILES: COC(=O)C1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@@H]1c1cc(C)on1
• InChI: InChI=1S/C31H44N2O7/c1-18(2)16-31(28(36)39-30(7,8)9)17-21(27(35)38-11)25(23-14-19(3)40-32-23)33(31)26(34)20-12-13-22(29(4,5)6)24(15-20)37-10/h12-15,18,21,25H,16-17H2,1-11H3/t21?,25-,31-/m0/s1
• InChIKey: ZRIBEMUUPAKNQW-JRRUGLMSSA-N
• XLogP: 5.79
• TPSA: 108.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate (CID 71043717) is 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate is COC(=O)C1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@@H]1c1cc(C)on1.

What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?

The InChIKey is ZRIBEMUUPAKNQW-JRRUGLMSSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-18(2)16-31(28(36)39-30(7,8)9)17-21(27(35)38-11)25(23-14-19(3)40-32-23)33(31)26(34)20-12-13-22(29(4,5)6)24(15-20)37-10/h12-15,18,21,25H,16-17H2,1-11H3/t21?,25-,31-/m0/s1.

What are the key properties of 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate?

2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 556.70 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 71043717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).