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

C18H21BrF3NO3 — CID 59448504

IUPACtert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2c3cc(Br)cc(C(F)(F)F)c3CO[C@@]2(C)C1
InChIInChI=1S/C18H21BrF3NO3/c1-16(2,3)26-15(24)23-7-14-11-5-10(19)6-13(18(20,21)22)12(11)8-25-17(14,4)9-23/h5-6,14H,7-9H2,1-4H3/t14-,17-/m0/s1
InChIKeyPIWVXFOFZYTJIZ-YOEHRIQHSA-N
MW436.27 g/mol
LogP5.09
Rot. Bonds

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

tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 59448504) has the molecular formula C18H21BrF3NO3 and a molecular weight of 436.27 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID59448504
Molecular FormulaC18H21BrF3NO3
Molecular Weight436.27 g/mol
Exact Mass435.07
IUPAC Nametert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2c3cc(Br)cc(C(F)(F)F)c3CO[C@@]2(C)C1
InChIInChI=1S/C18H21BrF3NO3/c1-16(2,3)26-15(24)23-7-14-11-5-10(19)6-13(18(20,21)22)12(11)8-25-17(14,4)9-23/h5-6,14H,7-9H2,1-4H3/t14-,17-/m0/s1
InChIKeyPIWVXFOFZYTJIZ-YOEHRIQHSA-N
XLogP5.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (CID 59448504) is tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2c3cc(Br)cc(C(F)(F)F)c3CO[C@@]2(C)C1.
What is the InChIKey of tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is PIWVXFOFZYTJIZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H21BrF3NO3/c1-16(2,3)26-15(24)23-7-14-11-5-10(19)6-13(18(20,21)22)12(11)8-25-17(14,4)9-23/h5-6,14H,7-9H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aR,9bR)-8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 436.27 g/mol, XLogP of 5.09, 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-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 59448504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).