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

C21H29NO6S — CID 134150721

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1C[C@@H]2[C@@H](OC(C)=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO6S/c1-4-27-21(24)19-13-17-18(7-5-6-8-20(17)28-15(3)23)22(19)29(25,26)16-11-9-14(2)10-12-16/h9-12,17-20H,4-8,13H2,1-3H3/t17-,18-,19-,20-/m0/s1
InChIKeyAZTJVKFRGNJGSS-MUGJNUQGSA-N
MW423.53 g/mol
LogP2.81
Rot. Bonds5

About 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

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 (PubChem CID 134150721) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134150721
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1C[C@@H]2[C@@H](OC(C)=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO6S/c1-4-27-21(24)19-13-17-18(7-5-6-8-20(17)28-15(3)23)22(19)29(25,26)16-11-9-14(2)10-12-16/h9-12,17-20H,4-8,13H2,1-3H3/t17-,18-,19-,20-/m0/s1
InChIKeyAZTJVKFRGNJGSS-MUGJNUQGSA-N
XLogP2.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1C[C@@H]2[C@@H](OC(C)=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is AZTJVKFRGNJGSS-MUGJNUQGSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-4-27-21(24)19-13-17-18(7-5-6-8-20(17)28-15(3)23)22(19)29(25,26)16-11-9-14(2)10-12-16/h9-12,17-20H,4-8,13H2,1-3H3/t17-,18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134150721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).