3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol

C₁₂H₂₃NO — CID 117268344

About 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol

3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol (PubChem CID 117268344) has the molecular formula C₁₂H₂₃NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol.

Molecular Properties

• Compound Name: 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol
• PubChem CID: 117268344
• Molecular Formula: C₁₂H₂₃NO
• Molecular Weight: 197.32 g/mol
• Exact Mass: 197.18
• IUPAC Name: 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol
• SMILES: C=C(CCO)CC1CCN(C(C)C)C1
• InChI: InChI=1S/C12H23NO/c1-10(2)13-6-4-12(9-13)8-11(3)5-7-14/h10,12,14H,3-9H2,1-2H3
• InChIKey: CZONTZYFSYFUAN-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 23.47 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	197.32
LogP ≤ 5	2.05
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 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?

The IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol (CID 117268344) is 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol.

What is the SMILES notation for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?

The canonical SMILES for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol is C=C(CCO)CC1CCN(C(C)C)C1.

What is the InChIKey of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?

The InChIKey is CZONTZYFSYFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)13-6-4-12(9-13)8-11(3)5-7-14/h10,12,14H,3-9H2,1-2H3.

What are the key properties of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?

3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol has a molecular weight of 197.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol is sourced from PubChem (CID 117268344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117268344 — identifiers, structure, computed properties (public domain)

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