tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate

C30H40N4O5S — CID 59012088

About tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 59012088) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate
• PubChem CID: 59012088
• Molecular Formula: C30H40N4O5S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.27
• IUPAC Name: tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate
• SMILES: COc1cc(C(=O)N2[C@@H](c3ncc(C)s3)[C@@H](CO)C[C@@]2(Cn2cccn2)C(=O)OC(C)(C)C)ccc1C(C)(C)C
• InChI: InChI=1S/C30H40N4O5S/c1-19-16-31-25(40-19)24-21(17-35)15-30(18-33-13-9-12-32-33,27(37)39-29(5,6)7)34(24)26(36)20-10-11-22(28(2,3)4)23(14-20)38-8/h9-14,16,21,24,35H,15,17-18H2,1-8H3/t21-,24-,30-/m1/s1
• InChIKey: MKDZVKRJLCODGT-OSOUPTDBSA-N
• XLogP: 4.93
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate (CID 59012088) is tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2[C@@H](c3ncc(C)s3)[C@@H](CO)C[C@@]2(Cn2cccn2)C(=O)OC(C)(C)C)ccc1C(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate?

The InChIKey is MKDZVKRJLCODGT-OSOUPTDBSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-19-16-31-25(40-19)24-21(17-35)15-30(18-33-13-9-12-32-33,27(37)39-29(5,6)7)34(24)26(36)20-10-11-22(28(2,3)4)23(14-20)38-8/h9-14,16,21,24,35H,15,17-18H2,1-8H3/t21-,24-,30-/m1/s1.

What are the key properties of tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate?

tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 568.74 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,3-thiazol-2-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).