Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate

C₁₃H₂₂BrNO₃ — CID 155675607

About Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate

Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate (PubChem CID 155675607) has the molecular formula C₁₃H₂₂BrNO₃ and a molecular weight of 320.23 g/mol. Its IUPAC name is tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
• PubChem CID: 155675607
• Molecular Formula: C₁₃H₂₂BrNO₃
• Molecular Weight: 320.23 g/mol
• Exact Mass: 319.08
• IUPAC Name: tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(OCC2(CBr)CC2)C1
• InChI: InChI=1S/C13H22BrNO3/c1-12(2,3)18-11(16)15-6-10(7-15)17-9-13(8-14)4-5-13/h10H,4-9H2,1-3H3
• InChIKey: BWFMCQPQABTFBV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.23
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate (CID 155675607) is tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCC2(CBr)CC2)C1.

What is the InChIKey of Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?

The InChIKey is BWFMCQPQABTFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-12(2,3)18-11(16)15-6-10(7-15)17-9-13(8-14)4-5-13/h10H,4-9H2,1-3H3.

What are the key properties of Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?

Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate has a molecular weight of 320.23 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 155675607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155675607 — identifiers, structure, computed properties (public domain)

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