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

C9H10F5NO4 — CID 146272662

IUPAC[(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C[C@H](OC(F)F)CO2)C(F)(F)F
InChIInChI=1S/C9H10F5NO4/c10-7(11)18-4-1-8(17-2-4)3-15-5(8)19-6(16)9(12,13)14/h4-5,7,15H,1-3H2/t4-,5?,8?/m0/s1
InChIKeySCNCQJUCHOLSPI-ZHBRMIHBSA-N
MW291.17 g/mol
LogP0.79
Rot. Bonds3

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

[(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146272662) has the molecular formula C9H10F5NO4 and a molecular weight of 291.17 g/mol. Its IUPAC name is [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
PubChem CID146272662
Molecular FormulaC9H10F5NO4
Molecular Weight291.17 g/mol
Exact Mass291.05
IUPAC Name[(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C[C@H](OC(F)F)CO2)C(F)(F)F
InChIInChI=1S/C9H10F5NO4/c10-7(11)18-4-1-8(17-2-4)3-15-5(8)19-6(16)9(12,13)14/h4-5,7,15H,1-3H2/t4-,5?,8?/m0/s1
InChIKeySCNCQJUCHOLSPI-ZHBRMIHBSA-N
XLogP0.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate (CID 146272662) is [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate is O=C(OC1NCC12C[C@H](OC(F)F)CO2)C(F)(F)F.
What is the InChIKey of [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is SCNCQJUCHOLSPI-ZHBRMIHBSA-N. The full InChI is InChI=1S/C9H10F5NO4/c10-7(11)18-4-1-8(17-2-4)3-15-5(8)19-6(16)9(12,13)14/h4-5,7,15H,1-3H2/t4-,5?,8?/m0/s1.
What are the key properties of [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
[(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 291.17 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146272662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).