ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate

C20H27NO5S — CID 125399323

IUPACethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO5S/c1-4-26-19(23)16-13-20(3)17(7-5-6-8-18(20)22)21(16)27(24,25)15-11-9-14(2)10-12-15/h9-12,16-17H,4-8,13H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyLKQRJDNQXYKHIT-ZWOKBUDYSA-N
MW393.51 g/mol
LogP2.84
Rot. Bonds4

About ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate

ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate (PubChem CID 125399323) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
PubChem CID125399323
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Nameethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO5S/c1-4-26-19(23)16-13-20(3)17(7-5-6-8-18(20)22)21(16)27(24,25)15-11-9-14(2)10-12-15/h9-12,16-17H,4-8,13H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyLKQRJDNQXYKHIT-ZWOKBUDYSA-N
XLogP2.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate (CID 125399323) is ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is LKQRJDNQXYKHIT-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-4-26-19(23)16-13-20(3)17(7-5-6-8-18(20)22)21(16)27(24,25)15-11-9-14(2)10-12-15/h9-12,16-17H,4-8,13H2,1-3H3/t16-,17-,20-/m0/s1.
What are the key properties of ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 125399323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).