Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate

C₁₄H₂₁NO₃ — CID 145470365

About Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate

Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 145470365) has the molecular formula C₁₄H₂₁NO₃ and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate
• PubChem CID: 145470365
• Molecular Formula: C₁₄H₂₁NO₃
• Molecular Weight: 251.33 g/mol
• Exact Mass: 251.15
• IUPAC Name: tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15/h6-7H,4-5,8-10H2,1-3H3
• InChIKey: IALHYBHFLLMQTQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.33
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?

The IUPAC name of Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate (CID 145470365) is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate.

What is the SMILES notation for Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?

The canonical SMILES for Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1.

What is the InChIKey of Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?

The InChIKey is IALHYBHFLLMQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15/h6-7H,4-5,8-10H2,1-3H3.

What are the key properties of Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?

Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 145470365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145470365 — identifiers, structure, computed properties (public domain)

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