tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate

C24H33N3O6 — CID 122440466

About tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate

tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate (PubChem CID 122440466) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 122440466
• Molecular Formula: C24H33N3O6
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.24
• IUPAC Name: tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCCC2C(=O)N2CCOc3cc(C(=O)NO)ccc3C2)C1
• InChI: InChI=1S/C24H33N3O6/c1-23(2,3)33-22(30)27-10-9-24(15-27)8-4-5-18(24)21(29)26-11-12-32-19-13-16(20(28)25-31)6-7-17(19)14-26/h6-7,13,18,31H,4-5,8-12,14-15H2,1-3H3,(H,25,28)
• InChIKey: YKUJJEGDYIXEKW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate (CID 122440466) is tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCC2C(=O)N2CCOc3cc(C(=O)NO)ccc3C2)C1.

What is the InChIKey of tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate?

The InChIKey is YKUJJEGDYIXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-23(2,3)33-22(30)27-10-9-24(15-27)8-4-5-18(24)21(29)26-11-12-32-19-13-16(20(28)25-31)6-7-17(19)14-26/h6-7,13,18,31H,4-5,8-12,14-15H2,1-3H3,(H,25,28).

What are the key properties of tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate?

tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 122440466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).