Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde

C₁₇H₂₄ClFN₂O₃ — CID 159413930

About Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde

Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde (PubChem CID 159413930) has the molecular formula C₁₇H₂₄ClFN₂O₃ and a molecular weight of 358.84 g/mol. Its IUPAC name is tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde.

Molecular Properties

• Compound Name: Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
• PubChem CID: 159413930
• Molecular Formula: C₁₇H₂₄ClFN₂O₃
• Molecular Weight: 358.84 g/mol
• Exact Mass: 358.15
• IUPAC Name: tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCCNCC1.O=Cc1cccc(Cl)c1F
• InChI: InChI=1S/C10H20N2O2.C7H4ClFO/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;8-6-3-1-2-5(4-10)7(6)9/h11H,4-8H2,1-3H3;1-4H
• InChIKey: LOXQXPUCCQXGOL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.84
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?

The IUPAC name of Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde (CID 159413930) is tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde.

What is the SMILES notation for Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?

The canonical SMILES for Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde is CC(C)(C)OC(=O)N1CCCNCC1.O=Cc1cccc(Cl)c1F.

What is the InChIKey of Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?

The InChIKey is LOXQXPUCCQXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.C7H4ClFO/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;8-6-3-1-2-5(4-10)7(6)9/h11H,4-8H2,1-3H3;1-4H.

What are the key properties of Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?

Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde has a molecular weight of 358.84 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde is sourced from PubChem (CID 159413930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159413930 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.