ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

C21H21FN2O4 — CID 134787050

IUPACethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)NCc2ccccc2)[C@H]2c3cccc(F)c3O[C@@H]12
InChIInChI=1S/C21H21FN2O4/c1-2-27-20(25)15-12-24(21(26)23-11-13-7-4-3-5-8-13)17-14-9-6-10-16(22)18(14)28-19(15)17/h3-10,15,17,19H,2,11-12H2,1H3,(H,23,26)/t15-,17+,19+/m1/s1
InChIKeyBPCYAROAGZMNTL-AYBZRNKSSA-N
MW384.41 g/mol
LogP3.03
Rot. Bonds4

About ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134787050) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134787050
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Nameethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)NCc2ccccc2)[C@H]2c3cccc(F)c3O[C@@H]12
InChIInChI=1S/C21H21FN2O4/c1-2-27-20(25)15-12-24(21(26)23-11-13-7-4-3-5-8-13)17-14-9-6-10-16(22)18(14)28-19(15)17/h3-10,15,17,19H,2,11-12H2,1H3,(H,23,26)/t15-,17+,19+/m1/s1
InChIKeyBPCYAROAGZMNTL-AYBZRNKSSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate with MolForge

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Related Compounds

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 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
N-benzyl-2-(2-fluorophenyl)-5,5-dimethylmorpholine-4-carboxamide
CID 110368936
diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 134786758
butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 134786211
ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 155901080
CID 134786605
CID 134786605
N-benzyl-1-(2-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42681083
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
trans-ethyl (1S,2S)-2-[(2-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 178138593
ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786268
ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82243513

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134787050) is ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)NCc2ccccc2)[C@H]2c3cccc(F)c3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is BPCYAROAGZMNTL-AYBZRNKSSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-2-27-20(25)15-12-24(21(26)23-11-13-7-4-3-5-8-13)17-14-9-6-10-16(22)18(14)28-19(15)17/h3-10,15,17,19H,2,11-12H2,1H3,(H,23,26)/t15-,17+,19+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134787050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).