1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone

C22H40N2O3 — CID 134488866

About 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone

1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone (PubChem CID 134488866) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone
• PubChem CID: 134488866
• Molecular Formula: C22H40N2O3
• Molecular Weight: 380.57 g/mol
• Exact Mass: 380.30
• IUPAC Name: 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone
• SMILES: CC(C)(C)C1CC2(C1)CN(C(=O)COCCCOC1CN(C(C)(C)C)C1)C2
• InChI: InChI=1S/C22H40N2O3/c1-20(2,3)17-10-22(11-17)15-23(16-22)19(25)14-26-8-7-9-27-18-12-24(13-18)21(4,5)6/h17-18H,7-16H2,1-6H3
• InChIKey: MZIFYOCCARLGMY-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone?

The IUPAC name of 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone (CID 134488866) is 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone.

What is the SMILES notation for 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone?

The canonical SMILES for 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone is CC(C)(C)C1CC2(C1)CN(C(=O)COCCCOC1CN(C(C)(C)C)C1)C2.

What is the InChIKey of 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone?

The InChIKey is MZIFYOCCARLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-20(2,3)17-10-22(11-17)15-23(16-22)19(25)14-26-8-7-9-27-18-12-24(13-18)21(4,5)6/h17-18H,7-16H2,1-6H3.

What are the key properties of 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone?

1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone has a molecular weight of 380.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-2-azaspiro[3.3]heptan-2-yl)-2-[3-(1-tert-butylazetidin-3-yl)oxypropoxy]ethanone is sourced from PubChem (CID 134488866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).