diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate

C31H30F3NO7S — CID 138972674

IUPACdiethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@]12OCc1ccccc12
InChIInChI=1S/C31H30F3NO7S/c1-4-40-27(36)30(28(37)41-5-2)29(25-9-7-6-8-22(25)19-42-29)18-26(21-12-14-23(15-13-21)31(32,33)34)35(30)43(38,39)24-16-10-20(3)11-17-24/h6-17,26H,4-5,18-19H2,1-3H3/t26-,29+/m1/s1
InChIKeyQRNSIBRKPKFMMF-UHSQPCAPSA-N
MW617.64 g/mol
LogP5.44
Rot. Bonds7

About diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate

diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 138972674) has the molecular formula C31H30F3NO7S and a molecular weight of 617.64 g/mol. Its IUPAC name is diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
PubChem CID138972674
Molecular FormulaC31H30F3NO7S
Molecular Weight617.64 g/mol
Exact Mass617.17
IUPAC Namediethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@]12OCc1ccccc12
InChIInChI=1S/C31H30F3NO7S/c1-4-40-27(36)30(28(37)41-5-2)29(25-9-7-6-8-22(25)19-42-29)18-26(21-12-14-23(15-13-21)31(32,33)34)35(30)43(38,39)24-16-10-20(3)11-17-24/h6-17,26H,4-5,18-19H2,1-3H3/t26-,29+/m1/s1
InChIKeyQRNSIBRKPKFMMF-UHSQPCAPSA-N
XLogP5.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The IUPAC name of diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (CID 138972674) is diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.
What is the SMILES notation for diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The canonical SMILES for diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@]12OCc1ccccc12.
What is the InChIKey of diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The InChIKey is QRNSIBRKPKFMMF-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H30F3NO7S/c1-4-40-27(36)30(28(37)41-5-2)29(25-9-7-6-8-22(25)19-42-29)18-26(21-12-14-23(15-13-21)31(32,33)34)35(30)43(38,39)24-16-10-20(3)11-17-24/h6-17,26H,4-5,18-19H2,1-3H3/t26-,29+/m1/s1.
What are the key properties of diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 617.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 138972674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).