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

C17H22N2O5 — CID 134786268

IUPACethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)N(C)C)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C17H22N2O5/c1-5-23-16(20)12-9-19(17(21)18(2)3)14-11-7-6-10(22-4)8-13(11)24-15(12)14/h6-8,12,14-15H,5,9H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyPYWVNMPDQJDSHB-SNPRPXQTSA-N
MW334.37 g/mol
LogP1.67
Rot. Bonds3

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

ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786268) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786268
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)N(C)C)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C17H22N2O5/c1-5-23-16(20)12-9-19(17(21)18(2)3)14-11-7-6-10(22-4)8-13(11)24-15(12)14/h6-8,12,14-15H,5,9H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyPYWVNMPDQJDSHB-SNPRPXQTSA-N
XLogP1.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-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

Related Compounds

diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 134786758
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 (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 101119268
ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 155901080
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
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
ethyl (E)-3-[1-(dimethylcarbamoyl)-6-methoxy-2,3-dihydroindol-2-yl]prop-2-enoate
CID 134941228
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786268) is ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)N(C)C)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is PYWVNMPDQJDSHB-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-5-23-16(20)12-9-19(17(21)18(2)3)14-11-7-6-10(22-4)8-13(11)24-15(12)14/h6-8,12,14-15H,5,9H2,1-4H3/t12-,14+,15+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).