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

C17H18FNO4 — CID 134786365

IUPACethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C2CC2)[C@H]2c3cccc(F)c3O[C@@H]12
InChIInChI=1S/C17H18FNO4/c1-2-22-17(21)11-8-19(16(20)9-6-7-9)13-10-4-3-5-12(18)14(10)23-15(11)13/h3-5,9,11,13,15H,2,6-8H2,1H3/t11-,13+,15+/m1/s1
InChIKeyIUBYACSBZJBMHY-ZLDLUXBVSA-N
MW319.33 g/mol
LogP2.06
Rot. Bonds3

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

ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786365) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786365
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Nameethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C2CC2)[C@H]2c3cccc(F)c3O[C@@H]12
InChIInChI=1S/C17H18FNO4/c1-2-22-17(21)11-8-19(16(20)9-6-7-9)13-10-4-3-5-12(18)14(10)23-15(11)13/h3-5,9,11,13,15H,2,6-8H2,1H3/t11-,13+,15+/m1/s1
InChIKeyIUBYACSBZJBMHY-ZLDLUXBVSA-N
XLogP2.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786365) is ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)C2CC2)[C@H]2c3cccc(F)c3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is IUBYACSBZJBMHY-ZLDLUXBVSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-2-22-17(21)11-8-19(16(20)9-6-7-9)13-10-4-3-5-12(18)14(10)23-15(11)13/h3-5,9,11,13,15H,2,6-8H2,1H3/t11-,13+,15+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.06, 3 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-(cyclopropanecarbonyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).