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 |
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| PubChem CID | 66902085 |
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| Molecular Formula | C26H33N3O6S |
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| Molecular Weight | 515.63 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | 3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one |
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| SMILES | Cc1ccc([N+](=O)[O-])cc1CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C(C)(C)C)cc1)C(=O)O2 |
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| 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 |
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| InChIKey | FPGCRKJOIYMZDK-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 110.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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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'} |
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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).