ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate

C15H15BrF3NO3 — CID 101139269

IUPACethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)Br
InChIInChI=1S/C15H15BrF3NO3/c1-2-22-13(21)11-12-10-6-4-3-5-9(10)7-8-20(12)23-14(11,17)15(16,18)19/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeyICLNTVNIZVWLHG-BZPMIXESSA-N
MW394.19 g/mol
LogP3.36
Rot. Bonds3

About ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate

ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate (PubChem CID 101139269) has the molecular formula C15H15BrF3NO3 and a molecular weight of 394.19 g/mol. Its IUPAC name is ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
PubChem CID101139269
Molecular FormulaC15H15BrF3NO3
Molecular Weight394.19 g/mol
Exact Mass393.02
IUPAC Nameethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)Br
InChIInChI=1S/C15H15BrF3NO3/c1-2-22-13(21)11-12-10-6-4-3-5-9(10)7-8-20(12)23-14(11,17)15(16,18)19/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeyICLNTVNIZVWLHG-BZPMIXESSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.19
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
ethyl (1R,2R,10bR)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 11476458
ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 11487735
ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
CID 25186063
ethyl (1R,2R,10bS)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139268
ethyl (1R,2R,10bS)-2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139270
ethyl (1R,2R,10bR)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139271
ethyl (1R,2R,10bR)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139272
ethyl (1R,2R,10bR)-2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139273
(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 145921412
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
dimethyl 1,5,6,10b-tetrahydro-2H-isoxazolo[3,2-a]isoquinoline-1,2-dicarboxylate
CID 171976834

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate (CID 101139269) is ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate is CCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)Br.
What is the InChIKey of ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The InChIKey is ICLNTVNIZVWLHG-BZPMIXESSA-N. The full InChI is InChI=1S/C15H15BrF3NO3/c1-2-22-13(21)11-12-10-6-4-3-5-9(10)7-8-20(12)23-14(11,17)15(16,18)19/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate has a molecular weight of 394.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 101139269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).