ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

C21H20FNO4 — CID 134786991

IUPACethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)[C@H]2c3ccccc3O[C@@H]12
InChIInChI=1S/C21H20FNO4/c1-2-26-21(25)16-12-23(18(24)11-13-7-9-14(22)10-8-13)19-15-5-3-4-6-17(15)27-20(16)19/h3-10,16,19-20H,2,11-12H2,1H3/t16-,19+,20+/m1/s1
InChIKeyXJLWQTUDMDBOCW-UXPWSPDFSA-N
MW369.39 g/mol
LogP2.89
Rot. Bonds4

About ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786991) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786991
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Nameethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)[C@H]2c3ccccc3O[C@@H]12
InChIInChI=1S/C21H20FNO4/c1-2-26-21(25)16-12-23(18(24)11-13-7-9-14(22)10-8-13)19-15-5-3-4-6-17(15)27-20(16)19/h3-10,16,19-20H,2,11-12H2,1H3/t16-,19+,20+/m1/s1
InChIKeyXJLWQTUDMDBOCW-UXPWSPDFSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 155901080
ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134787050
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-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786268
1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 134786915
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate
CID 46046650
ethyl 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42728942
ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 141272617
2-(4-fluorophenyl)-1-(5-methyl-2-phenylmorpholin-4-yl)ethanone
CID 110369331
1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 161322254
ethyl 3-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 10496803

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786991) is ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)[C@H]2c3ccccc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is XJLWQTUDMDBOCW-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-26-21(25)16-12-23(18(24)11-13-7-9-14(22)10-8-13)19-15-5-3-4-6-17(15)27-20(16)19/h3-10,16,19-20H,2,11-12H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).