diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate

C19H25NO7S — CID 134958016

IUPACdiethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C19H25NO7S/c1-4-25-17(21)19(18(22)26-5-2)16-14(11-12-27-16)15(20(19)28(3,23)24)13-9-7-6-8-10-13/h6-10,14-16H,4-5,11-12H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyBHTBTDYHMVACIP-PMPSAXMXSA-N
MW411.48 g/mol
LogP1.27
Rot. Bonds6

About diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate

diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate (PubChem CID 134958016) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
PubChem CID134958016
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Namediethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C19H25NO7S/c1-4-25-17(21)19(18(22)26-5-2)16-14(11-12-27-16)15(20(19)28(3,23)24)13-9-7-6-8-10-13/h6-10,14-16H,4-5,11-12H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyBHTBTDYHMVACIP-PMPSAXMXSA-N
XLogP1.27
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.27
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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Related Compounds

diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate
CID 134957801
diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958008
diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958010
dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958012
tert-butyl (2S,5R)-1-benzyl-5-(2-methylsulfonyloxyethyl)pyrrolidine-2-carboxylate
CID 169171120

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate?
The IUPAC name of diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate (CID 134958016) is diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate?
The canonical SMILES for diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H]2OCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate?
The InChIKey is BHTBTDYHMVACIP-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-4-25-17(21)19(18(22)26-5-2)16-14(11-12-27-16)15(20(19)28(3,23)24)13-9-7-6-8-10-13/h6-10,14-16H,4-5,11-12H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate?
diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4R,6aS)-5-methylsulfonyl-4-phenyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate is sourced from PubChem (CID 134958016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).