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

C18H23NO5 — CID 134786570

IUPACethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C(C)C)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C18H23NO5/c1-5-23-18(21)13-9-19(17(20)10(2)3)15-12-7-6-11(22-4)8-14(12)24-16(13)15/h6-8,10,13,15-16H,5,9H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyCQVYJYQIRZKECF-KBMXLJTQSA-N
MW333.38 g/mol
LogP2.17
Rot. Bonds4

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

ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786570) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786570
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C(C)C)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C18H23NO5/c1-5-23-18(21)13-9-19(17(20)10(2)3)15-12-7-6-11(22-4)8-14(12)24-16(13)15/h6-8,10,13,15-16H,5,9H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyCQVYJYQIRZKECF-KBMXLJTQSA-N
XLogP2.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate 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 ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786570) is ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)C(C)C)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is CQVYJYQIRZKECF-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-23-18(21)13-9-19(17(20)10(2)3)15-12-7-6-11(22-4)8-14(12)24-16(13)15/h6-8,10,13,15-16H,5,9H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-6-methoxy-1-(2-methylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).