3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid

C₂₀H₃₃NO₃ — CID 156639121

About 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid

3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid (PubChem CID 156639121) has the molecular formula C₂₀H₃₃NO₃ and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid.

Molecular Properties

• Compound Name: 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
• PubChem CID: 156639121
• Molecular Formula: C₂₀H₃₃NO₃
• Molecular Weight: 335.49 g/mol
• Exact Mass: 335.25
• IUPAC Name: 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
• SMILES: CC(C)(C)N1CC(CCC(O)c2ccccc2)CC1(C)C.O=CO
• InChI: InChI=1S/C19H31NO.CH2O2/c1-18(2,3)20-14-15(13-19(20,4)5)11-12-17(21)16-9-7-6-8-10-16;2-1-3/h6-10,15,17,21H,11-14H2,1-5H3;1H,(H,2,3)
• InChIKey: IRUFCPCUTPFISO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.49
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?

The IUPAC name of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid (CID 156639121) is 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid.

What is the SMILES notation for 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?

The canonical SMILES for 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid is CC(C)(C)N1CC(CCC(O)c2ccccc2)CC1(C)C.O=CO.

What is the InChIKey of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?

The InChIKey is IRUFCPCUTPFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.CH2O2/c1-18(2,3)20-14-15(13-19(20,4)5)11-12-17(21)16-9-7-6-8-10-16;2-1-3/h6-10,15,17,21H,11-14H2,1-5H3;1H,(H,2,3).

What are the key properties of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?

3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid has a molecular weight of 335.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid is sourced from PubChem (CID 156639121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156639121 — identifiers, structure, computed properties (public domain)

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