2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine

C₁₂H₂₁NO — CID 163459687

About 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine

2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine (PubChem CID 163459687) has the molecular formula C₁₂H₂₁NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine
• PubChem CID: 163459687
• Molecular Formula: C₁₂H₂₁NO
• Molecular Weight: 195.31 g/mol
• Exact Mass: 195.16
• IUPAC Name: 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine
• SMILES: C=C[C@@H](C(=C)C)[C@@H](OC)C1CCCN1
• InChI: InChI=1S/C12H21NO/c1-5-10(9(2)3)12(14-4)11-7-6-8-13-11/h5,10-13H,1-2,6-8H2,3-4H3/t10-,11?,12+/m0/s1
• InChIKey: BNMZNHZIWJGEBK-ASKATJPDSA-N
• XLogP: 2.13
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.31
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?

The IUPAC name of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine (CID 163459687) is 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine.

What is the SMILES notation for 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?

The canonical SMILES for 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine is C=C[C@@H](C(=C)C)[C@@H](OC)C1CCCN1.

What is the InChIKey of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?

The InChIKey is BNMZNHZIWJGEBK-ASKATJPDSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-10(9(2)3)12(14-4)11-7-6-8-13-11/h5,10-13H,1-2,6-8H2,3-4H3/t10-,11?,12+/m0/s1.

What are the key properties of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?

2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine has a molecular weight of 195.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine is sourced from PubChem (CID 163459687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163459687 — identifiers, structure, computed properties (public domain)

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