tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate

C17H19BrF3NO3 — CID 59448467

IUPACtert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCc3c(cc(Br)cc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H19BrF3NO3/c1-16(2,3)25-15(23)22-6-11-10-4-9(18)5-13(17(19,20)21)12(10)8-24-14(11)7-22/h4-5,11,14H,6-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyICEFOCVQAXUGBX-FZMZJTMJSA-N
MW422.24 g/mol
LogP4.70
Rot. Bonds

About tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 59448467) has the molecular formula C17H19BrF3NO3 and a molecular weight of 422.24 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID59448467
Molecular FormulaC17H19BrF3NO3
Molecular Weight422.24 g/mol
Exact Mass421.05
IUPAC Nametert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCc3c(cc(Br)cc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H19BrF3NO3/c1-16(2,3)25-15(23)22-6-11-10-4-9(18)5-13(17(19,20)21)12(10)8-24-14(11)7-22/h4-5,11,14H,6-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyICEFOCVQAXUGBX-FZMZJTMJSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate (CID 59448467) is tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OCc3c(cc(Br)cc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is ICEFOCVQAXUGBX-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H19BrF3NO3/c1-16(2,3)25-15(23)22-6-11-10-4-9(18)5-13(17(19,20)21)12(10)8-24-14(11)7-22/h4-5,11,14H,6-8H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 422.24 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,9bR)-8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 59448467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).