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

C19H25NO5 — CID 134786419

IUPAC1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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]2c3ccccc3O[C@@H]12
InChIInChI=1S/C19H25NO5/c1-5-23-17(21)13-10-20(18(22)24-11-19(2,3)4)15-12-8-6-7-9-14(12)25-16(13)15/h6-9,13,15-16H,5,10-11H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyORMOHTFJAMLQJD-KBMXLJTQSA-N
MW347.41 g/mol
LogP3.17
Rot. Bonds3

About 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (PubChem CID 134786419) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
PubChem CID134786419
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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]2c3ccccc3O[C@@H]12
InChIInChI=1S/C19H25NO5/c1-5-23-17(21)13-10-20(18(22)24-11-19(2,3)4)15-12-8-6-7-9-14(12)25-16(13)15/h6-9,13,15-16H,5,10-11H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyORMOHTFJAMLQJD-KBMXLJTQSA-N
XLogP3.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate (CID 134786419) is 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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)-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)-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]2c3ccccc3O[C@@H]12.
What is the InChIKey of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate?
The InChIKey is ORMOHTFJAMLQJD-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-23-17(21)13-10-20(18(22)24-11-19(2,3)4)15-12-8-6-7-9-14(12)25-16(13)15/h6-9,13,15-16H,5,10-11H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-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)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylpropyl) 3-O-ethyl (3R,3aS,8bS)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 134786419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).