methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate

C20H25NO4S — CID 25112201

IUPACmethyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
SMILESC=C1CC=C(C(=O)OC)[C@@H](C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-13-5-8-16(9-6-13)26(23,24)21-11-18-14(2)7-10-17(20(22)25-4)15(3)19(18)12-21/h5-6,8-10,15,18-19H,2,7,11-12H2,1,3-4H3/t15-,18-,19+/m1/s1
InChIKeyHEKPKQTVTZGZMU-LZQZEXGQSA-N
MW375.49 g/mol
LogP2.93
Rot. Bonds3

About methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate

methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate (PubChem CID 25112201) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
PubChem CID25112201
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
SMILESC=C1CC=C(C(=O)OC)[C@@H](C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-13-5-8-16(9-6-13)26(23,24)21-11-18-14(2)7-10-17(20(22)25-4)15(3)19(18)12-21/h5-6,8-10,15,18-19H,2,7,11-12H2,1,3-4H3/t15-,18-,19+/m1/s1
InChIKeyHEKPKQTVTZGZMU-LZQZEXGQSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate with MolForge

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Related Compounds

Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
Dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
CID 12015192
methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
CID 25112200
4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one
CID 46914850
Trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
CID 73407879
Methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
CID 102098358
Methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
CID 102098359
methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate
CID 102098361
methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate
CID 102098362
dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate
CID 102381406
methyl (3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
CID 102478828
Ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
CID 134940525

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
The IUPAC name of methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate (CID 25112201) is methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate is C=C1CC=C(C(=O)OC)[C@@H](C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
The InChIKey is HEKPKQTVTZGZMU-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-5-8-16(9-6-13)26(23,24)21-11-18-14(2)7-10-17(20(22)25-4)15(3)19(18)12-21/h5-6,8-10,15,18-19H,2,7,11-12H2,1,3-4H3/t15-,18-,19+/m1/s1.
What are the key properties of methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 25112201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).