tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate

C25H31NO10S — CID 162401500

IUPACtetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate
SMILESC=CC12CC(CCC(C(=O)OC)(C(=O)OC)C1)N(S(=O)(=O)c1ccc(C)cc1)C2(C(=O)OC)C(=O)OC
InChIInChI=1S/C25H31NO10S/c1-7-23-14-17(12-13-24(15-23,19(27)33-3)20(28)34-4)26(25(23,21(29)35-5)22(30)36-6)37(31,32)18-10-8-16(2)9-11-18/h7-11,17H,1,12-15H2,2-6H3
InChIKeyINMAMGWUQVMFMU-UHFFFAOYSA-N
MW537.59 g/mol
LogP1.53
Rot. Bonds7

About tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate

tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate (PubChem CID 162401500) has the molecular formula C25H31NO10S and a molecular weight of 537.59 g/mol. Its IUPAC name is tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate
PubChem CID162401500
Molecular FormulaC25H31NO10S
Molecular Weight537.59 g/mol
Exact Mass537.17
IUPAC Nametetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate
SMILESC=CC12CC(CCC(C(=O)OC)(C(=O)OC)C1)N(S(=O)(=O)c1ccc(C)cc1)C2(C(=O)OC)C(=O)OC
InChIInChI=1S/C25H31NO10S/c1-7-23-14-17(12-13-24(15-23,19(27)33-3)20(28)34-4)26(25(23,21(29)35-5)22(30)36-6)37(31,32)18-10-8-16(2)9-11-18/h7-11,17H,1,12-15H2,2-6H3
InChIKeyINMAMGWUQVMFMU-UHFFFAOYSA-N
XLogP1.53
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate with MolForge

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Related Compounds

methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate
CID 177412766
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
CID 11122697
(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 135078406
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate?
The IUPAC name of tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate (CID 162401500) is tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate?
The canonical SMILES for tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate is C=CC12CC(CCC(C(=O)OC)(C(=O)OC)C1)N(S(=O)(=O)c1ccc(C)cc1)C2(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate?
The InChIKey is INMAMGWUQVMFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO10S/c1-7-23-14-17(12-13-24(15-23,19(27)33-3)20(28)34-4)26(25(23,21(29)35-5)22(30)36-6)37(31,32)18-10-8-16(2)9-11-18/h7-11,17H,1,12-15H2,2-6H3.
What are the key properties of tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate?
tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate has a molecular weight of 537.59 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate is sourced from PubChem (CID 162401500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).