4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate

C26H43NO5S — CID 11145303

About 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate

4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate (PubChem CID 11145303) has the molecular formula C26H43NO5S and a molecular weight of 481.70 g/mol. Its IUPAC name is 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate.

Molecular Properties

• Compound Name: 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate
• PubChem CID: 11145303
• Molecular Formula: C26H43NO5S
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.29
• IUPAC Name: 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate
• SMILES: CC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CC(=O)N[C@H]2CCCCOS(C)(=O)=O)c(C(C)C)c1
• InChI: InChI=1S/C26H43NO5S/c1-16(2)20-13-21(17(3)4)26(22(14-20)18(5)6)19(7)32-24-15-25(28)27-23(24)11-9-10-12-31-33(8,29)30/h13-14,16-19,23-24H,9-12,15H2,1-8H3,(H,27,28)/t19-,23-,24+/m0/s1
• InChIKey: GJHPVNMUVLVWJF-WDJPJFJCSA-N
• XLogP: 5.54
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate?

The IUPAC name of 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate (CID 11145303) is 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate.

What is the SMILES notation for 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate?

The canonical SMILES for 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate is CC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CC(=O)N[C@H]2CCCCOS(C)(=O)=O)c(C(C)C)c1.

What is the InChIKey of 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate?

The InChIKey is GJHPVNMUVLVWJF-WDJPJFJCSA-N. The full InChI is InChI=1S/C26H43NO5S/c1-16(2)20-13-21(17(3)4)26(22(14-20)18(5)6)19(7)32-24-15-25(28)27-23(24)11-9-10-12-31-33(8,29)30/h13-14,16-19,23-24H,9-12,15H2,1-8H3,(H,27,28)/t19-,23-,24+/m0/s1.

What are the key properties of 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate?

4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate has a molecular weight of 481.70 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate is sourced from PubChem (CID 11145303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).