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

C30H36N2O6S — CID 69143242

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

[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69143242) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69143242
• Molecular Formula: C30H36N2O6S
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.23
• IUPAC Name: [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• SMILES: CCOC[C@@H]1C[C@](Cc2ccccc2)(OC(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
• InChI: InChI=1S/C30H36N2O6S/c1-6-37-19-22-18-30(38-28(34)35,17-20-10-8-7-9-11-20)32(25(22)26-31-14-15-39-26)27(33)21-12-13-23(29(2,3)4)24(16-21)36-5/h7-16,22,25H,6,17-19H2,1-5H3,(H,34,35)/t22-,25+,30-/m0/s1
• InChIKey: KWTFKKNXVGIZAX-KIYFCNKGSA-N
• XLogP: 6.32
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (CID 69143242) is [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

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

The canonical SMILES for [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is CCOC[C@@H]1C[C@](Cc2ccccc2)(OC(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1.

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

The InChIKey is KWTFKKNXVGIZAX-KIYFCNKGSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-6-37-19-22-18-30(38-28(34)35,17-20-10-8-7-9-11-20)32(25(22)26-31-14-15-39-26)27(33)21-12-13-23(29(2,3)4)24(16-21)36-5/h7-16,22,25H,6,17-19H2,1-5H3,(H,34,35)/t22-,25+,30-/m0/s1.

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

[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 552.69 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69143242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).