3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H33N3O6S — CID 66902085

About 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902085) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 66902085
• Molecular Formula: C26H33N3O6S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: Cc1ccc([N+](=O)[O-])cc1CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C(C)(C)C)cc1)C(=O)O2
• InChI: InChI=1S/C26H33N3O6S/c1-19-5-10-23(29(31)32)15-21(19)17-36(33,34)28-13-11-26(12-14-28)18-27(24(30)35-26)16-20-6-8-22(9-7-20)25(2,3)4/h5-10,15H,11-14,16-18H2,1-4H3
• InChIKey: FPGCRKJOIYMZDK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.52
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 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902085) is 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc([N+](=O)[O-])cc1CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C(C)(C)C)cc1)C(=O)O2.

What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is FPGCRKJOIYMZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-19-5-10-23(29(31)32)15-21(19)17-36(33,34)28-13-11-26(12-14-28)18-27(24(30)35-26)16-20-6-8-22(9-7-20)25(2,3)4/h5-10,15H,11-14,16-18H2,1-4H3.

What are the key properties of 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 515.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66902085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).