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

C27H38N2O5S — CID 69144510

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

[(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69144510) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is [(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69144510
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: [(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• SMILES: CCOC[C@H]1C[C@](CC(C)C)(OC(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(C)c2)[C@H]1c1nccs1
• InChI: InChI=1S/C27H38N2O5S/c1-8-33-16-20-15-27(14-17(2)3,34-25(31)32)29(22(20)23-28-11-12-35-23)24(30)19-9-10-21(18(4)13-19)26(5,6)7/h9-13,17,20,22H,8,14-16H2,1-7H3,(H,31,32)/t20-,22-,27+/m1/s1
• InChIKey: XKLMQHUFRGZAJG-NTOOTBGVSA-N
• XLogP: 6.43
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (CID 69144510) is [(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

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

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

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

The InChIKey is XKLMQHUFRGZAJG-NTOOTBGVSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-8-33-16-20-15-27(14-17(2)3,34-25(31)32)29(22(20)23-28-11-12-35-23)24(30)19-9-10-21(18(4)13-19)26(5,6)7/h9-13,17,20,22H,8,14-16H2,1-7H3,(H,31,32)/t20-,22-,27+/m1/s1.

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

[(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 502.68 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69144510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).