methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate

C20H25NO4S — CID 11961916

IUPACmethyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate
SMILESC=C[C@H]1C[C@H]2C=CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C20H25NO4S/c1-4-15-13-16-7-5-6-12-21(19(16)18(15)20(22)25-3)26(23,24)17-10-8-14(2)9-11-17/h4-5,7-11,15-16,18-19H,1,6,12-13H2,2-3H3/t15-,16+,18+,19+/m0/s1
InChIKeyUOPYYUVTDYJDQS-QFHJOOASSA-N
MW375.49 g/mol
LogP2.93
Rot. Bonds4

About methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate

methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate (PubChem CID 11961916) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate
PubChem CID11961916
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate
SMILESC=C[C@H]1C[C@H]2C=CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C20H25NO4S/c1-4-15-13-16-7-5-6-12-21(19(16)18(15)20(22)25-3)26(23,24)17-10-8-14(2)9-11-17/h4-5,7-11,15-16,18-19H,1,6,12-13H2,2-3H3/t15-,16+,18+,19+/m0/s1
InChIKeyUOPYYUVTDYJDQS-QFHJOOASSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-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-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
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-(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
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

Frequently Asked Questions

What is the IUPAC name of methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate?
The IUPAC name of methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate (CID 11961916) is methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate.
What is the SMILES notation for methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate?
The canonical SMILES for methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate is C=C[C@H]1C[C@H]2C=CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate?
The InChIKey is UOPYYUVTDYJDQS-QFHJOOASSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-4-15-13-16-7-5-6-12-21(19(16)18(15)20(22)25-3)26(23,24)17-10-8-14(2)9-11-17/h4-5,7-11,15-16,18-19H,1,6,12-13H2,2-3H3/t15-,16+,18+,19+/m0/s1.
What are the key properties of methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate?
methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate is sourced from PubChem (CID 11961916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).