methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate

C22H33NO4SSi — CID 132548314

IUPACmethyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]2(C)C[C@]2(/C=C\[Si](C)(C)C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H33NO4SSi/c1-17-8-10-18(11-9-17)28(25,26)23-16-22(12-13-29(5,6)7)15-20(22,2)14-21(23,3)19(24)27-4/h8-13H,14-16H2,1-7H3/b13-12-/t20-,21+,22-/m1/s1
InChIKeyXDFOSDYOAAIXNH-XRAJHOCQSA-N
MW435.66 g/mol
LogP4.15
Rot. Bonds5

About methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate

methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 132548314) has the molecular formula C22H33NO4SSi and a molecular weight of 435.66 g/mol. Its IUPAC name is methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID132548314
Molecular FormulaC22H33NO4SSi
Molecular Weight435.66 g/mol
Exact Mass435.19
IUPAC Namemethyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]2(C)C[C@]2(/C=C\[Si](C)(C)C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H33NO4SSi/c1-17-8-10-18(11-9-17)28(25,26)23-16-22(12-13-29(5,6)7)15-20(22,2)14-21(23,3)19(24)27-4/h8-13H,14-16H2,1-7H3/b13-12-/t20-,21+,22-/m1/s1
InChIKeyXDFOSDYOAAIXNH-XRAJHOCQSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548315
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134956143
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
CID 73438653
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 150761246
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate
CID 102527887

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate (CID 132548314) is methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate is COC(=O)[C@]1(C)C[C@]2(C)C[C@]2(/C=C\[Si](C)(C)C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is XDFOSDYOAAIXNH-XRAJHOCQSA-N. The full InChI is InChI=1S/C22H33NO4SSi/c1-17-8-10-18(11-9-17)28(25,26)23-16-22(12-13-29(5,6)7)15-20(22,2)14-21(23,3)19(24)27-4/h8-13H,14-16H2,1-7H3/b13-12-/t20-,21+,22-/m1/s1.
What are the key properties of methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate?
methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 435.66 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 132548314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).