diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate

C20H27NO6S — CID 11258356

IUPACdiethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C1
InChIInChI=1S/C20H27NO6S/c1-4-26-18(22)20(19(23)27-5-2)10-15-12-21(13-16(15)11-20)28(24,25)17-8-6-14(3)7-9-17/h6-9,15-16H,4-5,10-13H2,1-3H3/t15-,16+
InChIKeyIVRDADOXWWYOCZ-IYBDPMFKSA-N
MW409.50 g/mol
LogP2.14
Rot. Bonds6

About diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate

diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate (PubChem CID 11258356) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate
PubChem CID11258356
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Namediethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C1
InChIInChI=1S/C20H27NO6S/c1-4-26-18(22)20(19(23)27-5-2)10-15-12-21(13-16(15)11-20)28(24,25)17-8-6-14(3)7-9-17/h6-9,15-16H,4-5,10-13H2,1-3H3/t15-,16+
InChIKeyIVRDADOXWWYOCZ-IYBDPMFKSA-N
XLogP2.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate?
The IUPAC name of diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate (CID 11258356) is diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C1.
What is the InChIKey of diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate?
The InChIKey is IVRDADOXWWYOCZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-4-26-18(22)20(19(23)27-5-2)10-15-12-21(13-16(15)11-20)28(24,25)17-8-6-14(3)7-9-17/h6-9,15-16H,4-5,10-13H2,1-3H3/t15-,16+.
What are the key properties of diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate?
diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate has a molecular weight of 409.50 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,6aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,5-dicarboxylate is sourced from PubChem (CID 11258356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).