methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

C26H27NO5S — CID 132521824

IUPACmethyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC=CC=C[C@@]2(C(C)=O)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO5S/c1-18-13-15-21(16-14-18)33(30,31)27-23(25(29)32-3)22-12-8-5-9-17-26(22,19(2)28)24(27)20-10-6-4-7-11-20/h4-11,13-17,22-24H,12H2,1-3H3/t22-,23+,24+,26+/m1/s1
InChIKeyFZNWCKSBJOTBJV-APFRJGHOSA-N
MW465.57 g/mol
LogP3.99
Rot. Bonds5

About methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521824) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
PubChem CID132521824
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Namemethyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC=CC=C[C@@]2(C(C)=O)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO5S/c1-18-13-15-21(16-14-18)33(30,31)27-23(25(29)32-3)22-12-8-5-9-17-26(22,19(2)28)24(27)20-10-6-4-7-11-20/h4-11,13-17,22-24H,12H2,1-3H3/t22-,23+,24+,26+/m1/s1
InChIKeyFZNWCKSBJOTBJV-APFRJGHOSA-N
XLogP3.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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,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
(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
(2RS,5SR)-5-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 69596768
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
ethyl (5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 70005198
ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 70005528
Ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 77690135

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521824) is methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is COC(=O)[C@@H]1[C@H]2CC=CC=C[C@@]2(C(C)=O)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The InChIKey is FZNWCKSBJOTBJV-APFRJGHOSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-18-13-15-21(16-14-18)33(30,31)27-23(25(29)32-3)22-12-8-5-9-17-26(22,19(2)28)24(27)20-10-6-4-7-11-20/h4-11,13-17,22-24H,12H2,1-3H3/t22-,23+,24+,26+/m1/s1.
What are the key properties of methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).