dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate

C19H25NO7S — CID 162403675

IUPACdimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCN(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C19H25NO7S/c1-13-6-8-15(9-7-13)28(24,25)20-11-5-10-19(17(22)26-3,18(23)27-4)14(2)12-16(20)21/h6-9,14H,5,10-12H2,1-4H3/t14-/m1/s1
InChIKeyVYWYSMSOPDEFIY-CQSZACIVSA-N
MW411.48 g/mol
LogP1.66
Rot. Bonds4

About dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate

dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate (PubChem CID 162403675) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate
PubChem CID162403675
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Namedimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCN(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C19H25NO7S/c1-13-6-8-15(9-7-13)28(24,25)20-11-5-10-19(17(22)26-3,18(23)27-4)14(2)12-16(20)21/h6-9,14H,5,10-12H2,1-4H3/t14-/m1/s1
InChIKeyVYWYSMSOPDEFIY-CQSZACIVSA-N
XLogP1.66
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.66
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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Related Compounds

Dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate
CID 53301226
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate
CID 162403673
ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate
CID 162403674
ditert-butyl (5R)-5-methyl-1-(4-methylphenyl)sulfonyl-7-oxoazepane-4,4-dicarboxylate
CID 162403676
Ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 162407667
Dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate
CID 15440140
diethyl 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpiperidin-4-yl]propanedioate
CID 101748810
2-(Toluene-4-sulfonyl)-hexahydro-cyclopenta[C]pyrrole-5,5-dicarboxylic acid diethyl ester
CID 68468746
dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate
CID 11070791
diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate
CID 11258356
Methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
CID 11417564

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate?
The IUPAC name of dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate (CID 162403675) is dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate?
The canonical SMILES for dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CCCN(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]1C.
What is the InChIKey of dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate?
The InChIKey is VYWYSMSOPDEFIY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-13-6-8-15(9-7-13)28(24,25)20-11-5-10-19(17(22)26-3,18(23)27-4)14(2)12-16(20)21/h6-9,14H,5,10-12H2,1-4H3/t14-/m1/s1.
What are the key properties of dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate?
dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate is sourced from PubChem (CID 162403675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).