[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate

C10H12F3NO4 — CID 156853979

IUPAC[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CC2CCC(C1)O2)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)9(16)18-8(15)5-14-3-6-1-2-7(4-14)17-6/h6-7H,1-5H2
InChIKeyYLVSHQATLHHESM-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.48
Rot. Bonds2

About [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate

[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 156853979) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID156853979
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Name[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CC2CCC(C1)O2)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)9(16)18-8(15)5-14-3-6-1-2-7(4-14)17-6/h6-7H,1-5H2
InChIKeyYLVSHQATLHHESM-UHFFFAOYSA-N
XLogP0.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate (CID 156853979) is [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate is O=C(CN1CC2CCC(C1)O2)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is YLVSHQATLHHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4/c11-10(12,13)9(16)18-8(15)5-14-3-6-1-2-7(4-14)17-6/h6-7H,1-5H2.
What are the key properties of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 267.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156853979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).