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

C19H15ClF11NO3 — CID 101139273

IUPACethyl (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
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)Cl
InChIInChI=1S/C19H15ClF11NO3/c1-2-34-13(33)11-12-10-6-4-3-5-9(10)7-8-32(12)35-14(11,21)15(22,23)16(24,25)17(26,27)18(28,29)19(20,30)31/h3-6,11-12H,2,7-8H2,1H3/t11-,12+,14+/m1/s1
InChIKeyDIOVWZKIMMXUAN-DYEKYZERSA-N
MW549.76 g/mol
LogP5.75
Rot. Bonds7

About 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

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 (PubChem CID 101139273) has the molecular formula C19H15ClF11NO3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101139273
Molecular FormulaC19H15ClF11NO3
Molecular Weight549.76 g/mol
Exact Mass549.06
IUPAC Nameethyl (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
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)Cl
InChIInChI=1S/C19H15ClF11NO3/c1-2-34-13(33)11-12-10-6-4-3-5-9(10)7-8-32(12)35-14(11,21)15(22,23)16(24,25)17(26,27)18(28,29)19(20,30)31/h3-6,11-12H,2,7-8H2,1H3/t11-,12+,14+/m1/s1
InChIKeyDIOVWZKIMMXUAN-DYEKYZERSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)Cl.
What is the InChIKey of 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?
The InChIKey is DIOVWZKIMMXUAN-DYEKYZERSA-N. The full InChI is InChI=1S/C19H15ClF11NO3/c1-2-34-13(33)11-12-10-6-4-3-5-9(10)7-8-32(12)35-14(11,21)15(22,23)16(24,25)17(26,27)18(28,29)19(20,30)31/h3-6,11-12H,2,7-8H2,1H3/t11-,12+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.76 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101139273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).