3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid

C10H14F3NO3 — CID 80997415

IUPAC3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid
SMILESO=C(O)C(CN1CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)8(9(15)16)5-14-3-6-1-2-7(4-14)17-6/h6-8H,1-5H2,(H,15,16)
InChIKeyASOVHDJIOVSMLG-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.11
Rot. Bonds3

About 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid

3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid (PubChem CID 80997415) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid
PubChem CID80997415
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid
SMILESO=C(O)C(CN1CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)8(9(15)16)5-14-3-6-1-2-7(4-14)17-6/h6-8H,1-5H2,(H,15,16)
InChIKeyASOVHDJIOVSMLG-UHFFFAOYSA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid (CID 80997415) is 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid is O=C(O)C(CN1CC2CCC(C1)O2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid?
The InChIKey is ASOVHDJIOVSMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c11-10(12,13)8(9(15)16)5-14-3-6-1-2-7(4-14)17-6/h6-8H,1-5H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid?
3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid is sourced from PubChem (CID 80997415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).