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

C₂₀H₃₉NO₃ — CID 145470364

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

Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane (PubChem CID 145470364) has the molecular formula C₂₀H₃₉NO₃ and a molecular weight of 341.54 g/mol. Its IUPAC name is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane.

Molecular Properties

• Compound Name: Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
• PubChem CID: 145470364
• Molecular Formula: C₂₀H₃₉NO₃
• Molecular Weight: 341.54 g/mol
• Exact Mass: 341.29
• IUPAC Name: tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
• SMILES: CC.CC.CC.CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1
• InChI: InChI=1S/C14H21NO3.3C2H6/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15;3*1-2/h6-7H,4-5,8-10H2,1-3H3;3*1-2H3
• InChIKey: UJLKMHBPDIDHPW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.54
LogP ≤ 5	5.94
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;ethane?

The IUPAC name of Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane (CID 145470364) is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane.

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

The canonical SMILES for Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane is CC.CC.CC.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;ethane?

The InChIKey is UJLKMHBPDIDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.3C2H6/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15;3*1-2/h6-7H,4-5,8-10H2,1-3H3;3*1-2H3.

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

Tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane has a molecular weight of 341.54 g/mol, XLogP of 5.94, 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;ethane is sourced from PubChem (CID 145470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145470364 — identifiers, structure, computed properties (public domain)

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