methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate

C21H25NO4S — CID 11961880

IUPACmethyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate
SMILESC=CC1=C[C@@H]2C[C@H](C=C)[C@@H](C(=O)OC)[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H25NO4S/c1-5-15-11-17-12-16(6-2)19(21(23)26-4)20(17)22(13-15)27(24,25)18-9-7-14(3)8-10-18/h5-11,16-17,19-20H,1-2,12-13H2,3-4H3/t16-,17+,19+,20+/m0/s1
InChIKeyIABZIEXOUAETPG-ONCXSQPRSA-N
MW387.50 g/mol
LogP3.09
Rot. Bonds5

About methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate

methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate (PubChem CID 11961880) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate
PubChem CID11961880
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate
SMILESC=CC1=C[C@@H]2C[C@H](C=C)[C@@H](C(=O)OC)[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H25NO4S/c1-5-15-11-17-12-16(6-2)19(21(23)26-4)20(17)22(13-15)27(24,25)18-9-7-14(3)8-10-18/h5-11,16-17,19-20H,1-2,12-13H2,3-4H3/t16-,17+,19+,20+/m0/s1
InChIKeyIABZIEXOUAETPG-ONCXSQPRSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate with MolForge

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Related Compounds

Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650
Methyl 2-(9-oxo-8-tosyl-8-azaspiro[4.5]decan-7-yl)acetate
CID 177217658
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(4-(tert-butyl)-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217677
Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217699
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217720
Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217733
Methyl 2-(1-tosyl-1-azaspiro[4.4]nonan-2-yl)acetate
CID 177217747

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate?
The IUPAC name of methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate (CID 11961880) is methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate.
What is the SMILES notation for methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate?
The canonical SMILES for methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate is C=CC1=C[C@@H]2C[C@H](C=C)[C@@H](C(=O)OC)[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate?
The InChIKey is IABZIEXOUAETPG-ONCXSQPRSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-5-15-11-17-12-16(6-2)19(21(23)26-4)20(17)22(13-15)27(24,25)18-9-7-14(3)8-10-18/h5-11,16-17,19-20H,1-2,12-13H2,3-4H3/t16-,17+,19+,20+/m0/s1.
What are the key properties of methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate?
methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate is sourced from PubChem (CID 11961880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).