tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate

C17H19F3N2O3 — CID 69056670

IUPACtert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NC(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H19F3N2O3/c1-16(2,3)25-15(24)22-7-10-9-5-4-6-11(17(18,19)20)13(9)14(23)21-12(10)8-22/h4-6,10,12H,7-8H2,1-3H3,(H,21,23)/t10-,12-/m0/s1
InChIKeyCYQAZASSCDTYIV-JQWIXIFHSA-N
MW356.34 g/mol
LogP3.15
Rot. Bonds

About tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate

tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate (PubChem CID 69056670) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
PubChem CID69056670
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Nametert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NC(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H19F3N2O3/c1-16(2,3)25-15(24)22-7-10-9-5-4-6-11(17(18,19)20)13(9)14(23)21-12(10)8-22/h4-6,10,12H,7-8H2,1-3H3,(H,21,23)/t10-,12-/m0/s1
InChIKeyCYQAZASSCDTYIV-JQWIXIFHSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69055020
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate
CID 69056603
tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 135123401
tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
CID 68691015
tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 90726340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate (CID 69056670) is tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The InChIKey is CYQAZASSCDTYIV-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-16(2,3)25-15(24)22-7-10-9-5-4-6-11(17(18,19)20)13(9)14(23)21-12(10)8-22/h4-6,10,12H,7-8H2,1-3H3,(H,21,23)/t10-,12-/m0/s1.
What are the key properties of tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 69056670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).