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

C20H27NO6 — CID 134786569

IUPAC1-O-(2,2-dimethylpropyl) 3-O-ethyl (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)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C20H27NO6/c1-6-25-18(22)14-10-21(19(23)26-11-20(2,3)4)16-13-8-7-12(24-5)9-15(13)27-17(14)16/h7-9,14,16-17H,6,10-11H2,1-5H3/t14-,16+,17+/m1/s1
InChIKeyLZPXVVRFBICQAH-PVAVHDDUSA-N
MW377.44 g/mol
LogP3.17
Rot. Bonds4

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

1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (PubChem CID 134786569) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
PubChem CID134786569
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name1-O-(2,2-dimethylpropyl) 3-O-ethyl (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)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C20H27NO6/c1-6-25-18(22)14-10-21(19(23)26-11-20(2,3)4)16-13-8-7-12(24-5)9-15(13)27-17(14)16/h7-9,14,16-17H,6,10-11H2,1-5H3/t14-,16+,17+/m1/s1
InChIKeyLZPXVVRFBICQAH-PVAVHDDUSA-N
XLogP3.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-(2,2-dimethylpropyl) 3-O-ethyl (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

Related Compounds

5-(2,6-Dimethoxyphenyl)-1-(4-isopropoxybenzyl)-3-methylpyrrolidin-2-one
CID 69081601
ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786365
ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786394
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 (3R,3aS,8bS)-1-(cyclopentylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 132453994
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
ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 169552785
ethyl (3R,3aS,8bS)-5-methyl-1-pent-4-enoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 132453193
diethyl (3R,3aS,8bS)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 132453453
1-O-butyl 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 132457861
ethyl (3R,3aS,8bS)-1-(2,5-dimethylfuran-3-carbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 132458428
ethyl (3R,3aS,8bS)-1-(2-ethoxybenzoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 132462114

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (CID 134786569) is 1-O-(2,2-dimethylpropyl) 3-O-ethyl (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 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-(2,2-dimethylpropyl) 3-O-ethyl (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)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The InChIKey is LZPXVVRFBICQAH-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H27NO6/c1-6-25-18(22)14-10-21(19(23)26-11-20(2,3)4)16-13-8-7-12(24-5)9-15(13)27-17(14)16/h7-9,14,16-17H,6,10-11H2,1-5H3/t14-,16+,17+/m1/s1.
What are the key properties of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 134786569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).