tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate

C23H30N2O4S — CID 148836183

About tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate (PubChem CID 148836183) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate
• PubChem CID: 148836183
• Molecular Formula: C23H30N2O4S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.19
• IUPAC Name: tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H30N2O4S/c1-14(16-6-8-17(9-7-16)21-15(2)24-13-30-21)10-20(27)19-11-18(26)12-25(19)22(28)29-23(3,4)5/h6-9,13-14,18-19,26H,10-12H2,1-5H3/t14-,18-,19+/m1/s1
• InChIKey: OUQBPWFCXCEFIW-ZMYBRWDISA-N
• XLogP: 4.55
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate (CID 148836183) is tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate?

The InChIKey is OUQBPWFCXCEFIW-ZMYBRWDISA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-14(16-6-8-17(9-7-16)21-15(2)24-13-30-21)10-20(27)19-11-18(26)12-25(19)22(28)29-23(3,4)5/h6-9,13-14,18-19,26H,10-12H2,1-5H3/t14-,18-,19+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 148836183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).