tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C32H48N2O5S — CID 58755231

About tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 58755231) has the molecular formula C32H48N2O5S and a molecular weight of 572.81 g/mol. Its IUPAC name is tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• PubChem CID: 58755231
• Molecular Formula: C32H48N2O5S
• Molecular Weight: 572.81 g/mol
• Exact Mass: 572.33
• IUPAC Name: tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• SMILES: CCCOC[C@@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
• InChI: InChI=1S/C32H48N2O5S/c1-11-15-38-20-23-19-32(18-21(2)3,29(36)39-31(7,8)9)34(26(23)27-33-14-16-40-27)28(35)22-12-13-24(30(4,5)6)25(17-22)37-10/h12-14,16-17,21,23,26H,11,15,18-20H2,1-10H3/t23-,26+,32-/m0/s1
• InChIKey: RJWCJSOJUCALRH-SWWRHANQSA-N
• XLogP: 7.21
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.81
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 58755231) is tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is CCCOC[C@@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1.

What is the InChIKey of tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The InChIKey is RJWCJSOJUCALRH-SWWRHANQSA-N. The full InChI is InChI=1S/C32H48N2O5S/c1-11-15-38-20-23-19-32(18-21(2)3,29(36)39-31(7,8)9)34(26(23)27-33-14-16-40-27)28(35)22-12-13-24(30(4,5)6)25(17-22)37-10/h12-14,16-17,21,23,26H,11,15,18-20H2,1-10H3/t23-,26+,32-/m0/s1.

What are the key properties of tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 572.81 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58755231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).