benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate

C33H45NO4 — CID 10506138

About benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate

benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 10506138) has the molecular formula C33H45NO4 and a molecular weight of 519.73 g/mol. Its IUPAC name is benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 10506138
• Molecular Formula: C33H45NO4
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.33
• IUPAC Name: benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
• SMILES: C=CCC[C@H]1[C@@H](O[C@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H45NO4/c1-9-10-16-29-30(19-31(35)34(29)33(36)37-20-25-14-12-11-13-15-25)38-24(8)32-27(22(4)5)17-26(21(2)3)18-28(32)23(6)7/h9,11-15,17-18,21-24,29-30H,1,10,16,19-20H2,2-8H3/t24-,29+,30+/m1/s1
• InChIKey: JJHRSZIFTQLPOG-FRDKBHKLSA-N
• XLogP: 8.41
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (CID 10506138) is benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is C=CCC[C@H]1[C@@H](O[C@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?

The InChIKey is JJHRSZIFTQLPOG-FRDKBHKLSA-N. The full InChI is InChI=1S/C33H45NO4/c1-9-10-16-29-30(19-31(35)34(29)33(36)37-20-25-14-12-11-13-15-25)38-24(8)32-27(22(4)5)17-26(21(2)3)18-28(32)23(6)7/h9,11-15,17-18,21-24,29-30H,1,10,16,19-20H2,2-8H3/t24-,29+,30+/m1/s1.

What are the key properties of benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?

benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 519.73 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S)-2-but-3-enyl-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10506138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).