diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate

C17H21NO6 — CID 134786758

IUPACdiethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OCC)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C17H21NO6/c1-4-22-16(19)12-9-18(17(20)23-5-2)14-11-7-6-10(21-3)8-13(11)24-15(12)14/h6-8,12,14-15H,4-5,9H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeyYWAPAZQGBLTTKY-SNPRPXQTSA-N
MW335.36 g/mol
LogP2.15
Rot. Bonds4

About diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate

diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (PubChem CID 134786758) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
PubChem CID134786758
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namediethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OCC)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C17H21NO6/c1-4-22-16(19)12-9-18(17(20)23-5-2)14-11-7-6-10(21-3)8-13(11)24-15(12)14/h6-8,12,14-15H,4-5,9H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeyYWAPAZQGBLTTKY-SNPRPXQTSA-N
XLogP2.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786268
ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 155901080
ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 101119268
ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786991
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 72736690
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
ethyl (1R,2R)-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10542989
ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134787050
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10624157
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The IUPAC name of diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (CID 134786758) is diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The canonical SMILES for diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OCC)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The InChIKey is YWAPAZQGBLTTKY-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-22-16(19)12-9-18(17(20)23-5-2)14-11-7-6-10(21-3)8-13(11)24-15(12)14/h6-8,12,14-15H,4-5,9H2,1-3H3/t12-,14+,15+/m1/s1.
What are the key properties of diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 134786758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).