Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C₁₅H₂₁N₃O₅ — CID 130246101

About Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 130246101) has the molecular formula C₁₅H₂₁N₃O₅ and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
• PubChem CID: 130246101
• Molecular Formula: C₁₅H₂₁N₃O₅
• Molecular Weight: 323.35 g/mol
• Exact Mass: 323.15
• IUPAC Name: tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
• SMILES: COc1nc2c(cc1[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-7-5-10-9-12(18(20)21)13(22-4)16-11(10)6-8-17/h9H,5-8H2,1-4H3
• InChIKey: UKZHUYYXHCBWGU-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 94.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.35
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?

The IUPAC name of Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 130246101) is tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

What is the SMILES notation for Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?

The canonical SMILES for Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is COc1nc2c(cc1[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?

The InChIKey is UKZHUYYXHCBWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-7-5-10-9-12(18(20)21)13(22-4)16-11(10)6-8-17/h9H,5-8H2,1-4H3.

What are the key properties of Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?

Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 130246101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130246101 — identifiers, structure, computed properties (public domain)

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