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

C22H20F3NO6 — CID 134786394

IUPACethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)F)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C22H20F3NO6/c1-3-30-21(28)15-11-26(18-13-9-8-12(29-2)10-17(13)31-19(15)18)20(27)14-6-4-5-7-16(14)32-22(23,24)25/h4-10,15,18-19H,3,11H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyGOLMTRLNWOMIEQ-MNEFBYGVSA-N
MW451.40 g/mol
LogP3.73
Rot. Bonds5

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

ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786394) has the molecular formula C22H20F3NO6 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786394
Molecular FormulaC22H20F3NO6
Molecular Weight451.40 g/mol
Exact Mass451.12
IUPAC Nameethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)F)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C22H20F3NO6/c1-3-30-21(28)15-11-26(18-13-9-8-12(29-2)10-17(13)31-19(15)18)20(27)14-6-4-5-7-16(14)32-22(23,24)25/h4-10,15,18-19H,3,11H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyGOLMTRLNWOMIEQ-MNEFBYGVSA-N
XLogP3.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-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-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786394) is ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-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-(trifluoromethoxy)benzoyl]-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-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)F)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is GOLMTRLNWOMIEQ-MNEFBYGVSA-N. The full InChI is InChI=1S/C22H20F3NO6/c1-3-30-21(28)15-11-26(18-13-9-8-12(29-2)10-17(13)31-19(15)18)20(27)14-6-4-5-7-16(14)32-22(23,24)25/h4-10,15,18-19H,3,11H2,1-2H3/t15-,18+,19+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 451.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(trifluoromethoxy)benzoyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).