ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate

C25H29NO5S — CID 100801014

IUPACethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO5S/c1-3-31-25(28)24-22(18-9-5-4-6-10-18)23-20(11-7-8-12-21(23)27)26(24)32(29,30)19-15-13-17(2)14-16-19/h4-6,9-10,13-16,20,22-24H,3,7-8,11-12H2,1-2H3/t20-,22+,23+,24+/m1/s1
InChIKeyFOXBAFUITBYEIA-KAMZKSLDSA-N
MW455.58 g/mol
LogP3.84
Rot. Bonds5

About ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate

ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate (PubChem CID 100801014) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
PubChem CID100801014
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nameethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO5S/c1-3-31-25(28)24-22(18-9-5-4-6-10-18)23-20(11-7-8-12-21(23)27)26(24)32(29,30)19-15-13-17(2)14-16-19/h4-6,9-10,13-16,20,22-24H,3,7-8,11-12H2,1-2H3/t20-,22+,23+,24+/m1/s1
InChIKeyFOXBAFUITBYEIA-KAMZKSLDSA-N
XLogP3.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl (2R,3aR,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 84223989
ethyl (2S,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 124809697
ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
CID 100799403
ethyl (2S,3aS,8aS)-1-(4-chlorophenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 121605846
ethyl (2S,3aS,8aS)-1-(4-tert-butylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 121605847
(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 124805887
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
ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 134144102
ethyl (2S,3aS,4S,8aS)-4-acetyloxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
CID 134150721
(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
CID 134154686
ethyl (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596800
ethyl (2R,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596844

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate (CID 100801014) is ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is FOXBAFUITBYEIA-KAMZKSLDSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-3-31-25(28)24-22(18-9-5-4-6-10-18)23-20(11-7-8-12-21(23)27)26(24)32(29,30)19-15-13-17(2)14-16-19/h4-6,9-10,13-16,20,22-24H,3,7-8,11-12H2,1-2H3/t20-,22+,23+,24+/m1/s1.
What are the key properties of ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 100801014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).