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

C29H34N2O6S — CID 69143263

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

[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69143263) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-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-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69143263
• Molecular Formula: C29H34N2O6S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.21
• IUPAC Name: [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• SMILES: COC[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/C29H34N2O6S/c1-28(2,3)22-12-11-20(15-23(22)36-5)26(32)31-24(25-30-13-14-38-25)21(18-35-4)17-29(31,37-27(33)34)16-19-9-7-6-8-10-19/h6-15,21,24H,16-18H2,1-5H3,(H,33,34)/t21-,24+,29-/m0/s1
• InChIKey: VQKHZSSPBJPZEZ-ZJVHSOCCSA-N
• XLogP: 5.93
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.93
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-(methoxymethyl)-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-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (CID 69143263) is [(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is COC[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-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The InChIKey is VQKHZSSPBJPZEZ-ZJVHSOCCSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-28(2,3)22-12-11-20(15-23(22)36-5)26(32)31-24(25-30-13-14-38-25)21(18-35-4)17-29(31,37-27(33)34)16-19-9-7-6-8-10-19/h6-15,21,24H,16-18H2,1-5H3,(H,33,34)/t21-,24+,29-/m0/s1.

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

[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 538.67 g/mol, XLogP of 5.93, 8 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-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69143263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).