1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate

C₂₈H₅₁NO₄ — CID 141046488

About 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 141046488) has the molecular formula C₂₈H₅₁NO₄ and a molecular weight of 465.72 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 141046488
• Molecular Formula: C₂₈H₅₁NO₄
• Molecular Weight: 465.72 g/mol
• Exact Mass: 465.38
• IUPAC Name: 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CCCCCCCCC=CCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(30)25-22-21-23-29(25)27(31)33-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/t25-/m0/s1
• InChIKey: KZWKSJONSPJMRW-VWLOTQADSA-N
• XLogP: 7.97
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.72
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 141046488) is 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate is CCCCCCCCC=CCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is KZWKSJONSPJMRW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(30)25-22-21-23-29(25)27(31)33-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/t25-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 465.72 g/mol, XLogP of 7.97, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 141046488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141046488 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.