1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate

C₁₄H₂₃NO₄ — CID 155720662

About 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 155720662) has the molecular formula C₁₄H₂₃NO₄ and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 155720662
• Molecular Formula: C₁₄H₂₃NO₄
• Molecular Weight: 269.34 g/mol
• Exact Mass: 269.16
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate
• SMILES: CC=CC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-6-8-14(11(16)18-5)9-7-10-15(14)12(17)19-13(2,3)4/h6,8H,7,9-10H2,1-5H3
• InChIKey: LEADIIHOMMIQEZ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.34
LogP ≤ 5	2.51
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 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate (CID 155720662) is 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate is CC=CC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?

The InChIKey is LEADIIHOMMIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-8-14(11(16)18-5)9-7-10-15(14)12(17)19-13(2,3)4/h6,8H,7,9-10H2,1-5H3.

What are the key properties of 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 2 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-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155720662 — identifiers, structure, computed properties (public domain)

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