benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate

C21H28N2O6S — CID 54540369

About benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 54540369) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 54540369
• Molecular Formula: C21H28N2O6S
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.17
• IUPAC Name: benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)C[C@@H](O)C1CSCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O6S/c1-2-28-19(25)11-18(24)17-13-30-14-23(17)20(26)16-9-6-10-22(16)21(27)29-12-15-7-4-3-5-8-15/h3-5,7-8,16-18,24H,2,6,9-14H2,1H3/t16-,17?,18+/m0/s1
• InChIKey: ZCTGZOZPPKPVQC-PXKIYYGHSA-N
• XLogP: 2.00
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate (CID 54540369) is benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate is CCOC(=O)C[C@@H](O)C1CSCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is ZCTGZOZPPKPVQC-PXKIYYGHSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-2-28-19(25)11-18(24)17-13-30-14-23(17)20(26)16-9-6-10-22(16)21(27)29-12-15-7-4-3-5-8-15/h3-5,7-8,16-18,24H,2,6,9-14H2,1H3/t16-,17?,18+/m0/s1.

What are the key properties of benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[4-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]-1,3-thiazolidine-3-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54540369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).