ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate

C24H35NO7S — CID 162403676

IUPACditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@H](C)CC2=O)cc1
InChIInChI=1S/C24H35NO7S/c1-16-9-11-18(12-10-16)33(29,30)25-14-13-24(17(2)15-19(25)26,20(27)31-22(3,4)5)21(28)32-23(6,7)8/h9-12,17H,13-15H2,1-8H3/t17-/m1/s1
InChIKeyCWUNAMGAOLVMJR-QGZVFWFLSA-N
MW481.61 g/mol
LogP3.61
Rot. Bonds4

About ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate

ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate (PubChem CID 162403676) has the molecular formula C24H35NO7S and a molecular weight of 481.61 g/mol. Its IUPAC name is ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate
PubChem CID162403676
Molecular FormulaC24H35NO7S
Molecular Weight481.61 g/mol
Exact Mass481.21
IUPAC Nameditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@H](C)CC2=O)cc1
InChIInChI=1S/C24H35NO7S/c1-16-9-11-18(12-10-16)33(29,30)25-14-13-24(17(2)15-19(25)26,20(27)31-22(3,4)5)21(28)32-23(6,7)8/h9-12,17H,13-15H2,1-8H3/t17-/m1/s1
InChIKeyCWUNAMGAOLVMJR-QGZVFWFLSA-N
XLogP3.61
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate?
The IUPAC name of ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate (CID 162403676) is ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate?
The canonical SMILES for ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@H](C)CC2=O)cc1.
What is the InChIKey of ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate?
The InChIKey is CWUNAMGAOLVMJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H35NO7S/c1-16-9-11-18(12-10-16)33(29,30)25-14-13-24(17(2)15-19(25)26,20(27)31-22(3,4)5)21(28)32-23(6,7)8/h9-12,17H,13-15H2,1-8H3/t17-/m1/s1.
What are the key properties of ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate?
ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate has a molecular weight of 481.61 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate is sourced from PubChem (CID 162403676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).