[(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate

C8H9F4NO3 — CID 146272698

IUPAC[(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C[C@H](F)CO2)C(F)(F)F
InChIInChI=1S/C8H9F4NO3/c9-4-1-7(15-2-4)3-13-5(7)16-6(14)8(10,11)12/h4-5,13H,1-3H2/t4-,5?,7?/m0/s1
InChIKeyPCNJBDSJEMGHRY-JZMYEYFNSA-N
MW243.16 g/mol
LogP0.52
Rot. Bonds1

About [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate

[(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146272698) has the molecular formula C8H9F4NO3 and a molecular weight of 243.16 g/mol. Its IUPAC name is [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
PubChem CID146272698
Molecular FormulaC8H9F4NO3
Molecular Weight243.16 g/mol
Exact Mass243.05
IUPAC Name[(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C[C@H](F)CO2)C(F)(F)F
InChIInChI=1S/C8H9F4NO3/c9-4-1-7(15-2-4)3-13-5(7)16-6(14)8(10,11)12/h4-5,13H,1-3H2/t4-,5?,7?/m0/s1
InChIKeyPCNJBDSJEMGHRY-JZMYEYFNSA-N
XLogP0.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate (CID 146272698) is [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate is O=C(OC1NCC12C[C@H](F)CO2)C(F)(F)F.
What is the InChIKey of [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is PCNJBDSJEMGHRY-JZMYEYFNSA-N. The full InChI is InChI=1S/C8H9F4NO3/c9-4-1-7(15-2-4)3-13-5(7)16-6(14)8(10,11)12/h4-5,13H,1-3H2/t4-,5?,7?/m0/s1.
What are the key properties of [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
[(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 243.16 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-fluoro-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146272698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).