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

C19H15F12NO3 — CID 101139268

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F12NO3/c1-2-34-13(33)11-12-10-6-4-3-5-9(10)7-8-32(12)35-14(11,20)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)31/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeyFNYSUZWEKRTTRH-BZPMIXESSA-N
MW533.31 g/mol
LogP5.48
Rot. Bonds6

About 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

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 (PubChem CID 101139268) has the molecular formula C19H15F12NO3 and a molecular weight of 533.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101139268
Molecular FormulaC19H15F12NO3
Molecular Weight533.31 g/mol
Exact Mass533.09
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F12NO3/c1-2-34-13(33)11-12-10-6-4-3-5-9(10)7-8-32(12)35-14(11,20)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)31/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeyFNYSUZWEKRTTRH-BZPMIXESSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
ethyl (3R,4S,5S)-5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11249661
ethyl (3S,4S,5S)-5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11466817
ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 101139281
ethyl (3S,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 101139282
diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399830
diethyl 3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399831
diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399833
diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399834
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
(3S,3aR,7S,7aR)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 15199278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FNYSUZWEKRTTRH-BZPMIXESSA-N. The full InChI is InChI=1S/C19H15F12NO3/c1-2-34-13(33)11-12-10-6-4-3-5-9(10)7-8-32(12)35-14(11,20)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)31/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 533.31 g/mol, XLogP of 5.48, 6 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-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 is sourced from PubChem (CID 101139268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).