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

C31H48N2O5S — CID 142887160

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

tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol (PubChem CID 142887160) has the molecular formula C31H48N2O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol.

Molecular Properties

• Compound Name: tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol
• PubChem CID: 142887160
• Molecular Formula: C31H48N2O5S
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.33
• IUPAC Name: tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol
• SMILES: CC[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.CO
• InChI: InChI=1S/C30H44N2O4S.CH4O/c1-11-20-18-30(17-19(2)3,27(34)36-29(7,8)9)32(24(20)25-31-14-15-37-25)26(33)21-12-13-22(28(4,5)6)23(16-21)35-10;1-2/h12-16,19-20,24H,11,17-18H2,1-10H3;2H,1H3/t20-,24-,30+;/m1./s1
• InChIKey: FRAHRRSPYZHCRX-FAZZOXQYSA-N
• XLogP: 6.80
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol (CID 142887160) is tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol.

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

The canonical SMILES for tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol is CC[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.CO.

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

The InChIKey is FRAHRRSPYZHCRX-FAZZOXQYSA-N. The full InChI is InChI=1S/C30H44N2O4S.CH4O/c1-11-20-18-30(17-19(2)3,27(34)36-29(7,8)9)32(24(20)25-31-14-15-37-25)26(33)21-12-13-22(28(4,5)6)23(16-21)35-10;1-2/h12-16,19-20,24H,11,17-18H2,1-10H3;2H,1H3/t20-,24-,30+;/m1./s1.

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

tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol has a molecular weight of 560.80 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 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)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol is sourced from PubChem (CID 142887160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).