ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H15F10NO5 — CID 91734865

IUPACethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(OC(=O)C(F)(F)C(F)(F)F)CC2CCC1N2C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F10NO5/c1-2-31-10(28)9-7-4-3-6(27(7)11(29)13(17,18)15(21,22)23)5-8(9)32-12(30)14(19,20)16(24,25)26/h6-9H,2-5H2,1H3
InChIKeyHJEQKMCRPSDVCJ-UHFFFAOYSA-N
MW491.28 g/mol
LogP3.24
Rot. Bonds5

About ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91734865) has the molecular formula C16H15F10NO5 and a molecular weight of 491.28 g/mol. Its IUPAC name is ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91734865
Molecular FormulaC16H15F10NO5
Molecular Weight491.28 g/mol
Exact Mass491.08
IUPAC Nameethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(OC(=O)C(F)(F)C(F)(F)F)CC2CCC1N2C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F10NO5/c1-2-31-10(28)9-7-4-3-6(27(7)11(29)13(17,18)15(21,22)23)5-8(9)32-12(30)14(19,20)16(24,25)26/h6-9H,2-5H2,1H3
InChIKeyHJEQKMCRPSDVCJ-UHFFFAOYSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 154627565
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10815417
ethyl (1S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 161298426
methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 102446022
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 86238608
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
CID 91697691
methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10354317
methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 102446030

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 91734865) is ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)C1C(OC(=O)C(F)(F)C(F)(F)F)CC2CCC1N2C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is HJEQKMCRPSDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F10NO5/c1-2-31-10(28)9-7-4-3-6(27(7)11(29)13(17,18)15(21,22)23)5-8(9)32-12(30)14(19,20)16(24,25)26/h6-9H,2-5H2,1H3.
What are the key properties of ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 491.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91734865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).