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

C19H23NO4S — CID 102098359

IUPACmethyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
SMILESC=C1CC=C(C(=O)OC)CC2CN(S(=O)(=O)c3ccc(C)cc3)CC12
InChIInChI=1S/C19H23NO4S/c1-13-4-8-17(9-5-13)25(22,23)20-11-16-10-15(19(21)24-3)7-6-14(2)18(16)12-20/h4-5,7-9,16,18H,2,6,10-12H2,1,3H3
InChIKeyCWILKYIDTSAQCJ-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.68
Rot. Bonds3

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

methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate (PubChem CID 102098359) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
PubChem CID102098359
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
SMILESC=C1CC=C(C(=O)OC)CC2CN(S(=O)(=O)c3ccc(C)cc3)CC12
InChIInChI=1S/C19H23NO4S/c1-13-4-8-17(9-5-13)25(22,23)20-11-16-10-15(19(21)24-3)7-6-14(2)18(16)12-20/h4-5,7-9,16,18H,2,6,10-12H2,1,3H3
InChIKeyCWILKYIDTSAQCJ-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
The IUPAC name of methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate (CID 102098359) is 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 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
The canonical SMILES for 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)CC2CN(S(=O)(=O)c3ccc(C)cc3)CC12.
What is the InChIKey of methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
The InChIKey is CWILKYIDTSAQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13-4-8-17(9-5-13)25(22,23)20-11-16-10-15(19(21)24-3)7-6-14(2)18(16)12-20/h4-5,7-9,16,18H,2,6,10-12H2,1,3H3.
What are the key properties of methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate?
methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 102098359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).