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

C19H25NO6 — CID 134786702

IUPAC3-O-ethyl 1-O-(2-methylpropyl) (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)C)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C19H25NO6/c1-5-24-18(21)14-9-20(19(22)25-10-11(2)3)16-13-7-6-12(23-4)8-15(13)26-17(14)16/h6-8,11,14,16-17H,5,9-10H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyRUSCPIXNLWUCHJ-PVAVHDDUSA-N
MW363.41 g/mol
LogP2.78
Rot. Bonds5

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

3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (PubChem CID 134786702) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
PubChem CID134786702
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name3-O-ethyl 1-O-(2-methylpropyl) (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)C)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C19H25NO6/c1-5-24-18(21)14-9-20(19(22)25-10-11(2)3)16-13-7-6-12(23-4)8-15(13)26-17(14)16/h6-8,11,14,16-17H,5,9-10H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyRUSCPIXNLWUCHJ-PVAVHDDUSA-N
XLogP2.78
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate 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 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (CID 134786702) is 3-O-ethyl 1-O-(2-methylpropyl) (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 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(2-methylpropyl) (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)C)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The InChIKey is RUSCPIXNLWUCHJ-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-24-18(21)14-9-20(19(22)25-10-11(2)3)16-13-7-6-12(23-4)8-15(13)26-17(14)16/h6-8,11,14,16-17H,5,9-10H2,1-4H3/t14-,16+,17+/m1/s1.
What are the key properties of 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(2-methylpropyl) (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 134786702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).