[(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate

C25H34N2O6S — CID 69145249

About [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate

[(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69145249) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69145249
• Molecular Formula: C25H34N2O6S
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.21
• IUPAC Name: [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• SMILES: COc1cc(C(=O)N2C(c3nccs3)[C@H](CO)C[C@]2(CC(C)C)OC(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C25H34N2O6S/c1-15(2)12-25(33-23(30)31)13-17(14-28)20(21-26-9-10-34-21)27(25)22(29)16-7-8-18(24(3,4)5)19(11-16)32-6/h7-11,15,17,20,28H,12-14H2,1-6H3,(H,30,31)/t17-,20?,25-/m0/s1
• InChIKey: AATAQEAMZPMIPJ-VABFPOCDSA-N
• XLogP: 5.08
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The IUPAC name of [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (CID 69145249) is [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The canonical SMILES for [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is COc1cc(C(=O)N2C(c3nccs3)[C@H](CO)C[C@]2(CC(C)C)OC(=O)O)ccc1C(C)(C)C.

What is the InChIKey of [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The InChIKey is AATAQEAMZPMIPJ-VABFPOCDSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-15(2)12-25(33-23(30)31)13-17(14-28)20(21-26-9-10-34-21)27(25)22(29)16-7-8-18(24(3,4)5)19(11-16)32-6/h7-11,15,17,20,28H,12-14H2,1-6H3,(H,30,31)/t17-,20?,25-/m0/s1.

What are the key properties of [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

[(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 490.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69145249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).