2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C12H17F3N2O3 — CID 79608109

IUPAC2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-11(20)17-8-1-2-9(17)4-7(3-8)5-10(18)19/h7-9H,1-6H2,(H,16,20)(H,18,19)
InChIKeyMEQKSJZQBCYUFG-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.98
Rot. Bonds3

About 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79608109) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79608109
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-11(20)17-8-1-2-9(17)4-7(3-8)5-10(18)19/h7-9H,1-6H2,(H,16,20)(H,18,19)
InChIKeyMEQKSJZQBCYUFG-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79608109) is 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is MEQKSJZQBCYUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-11(20)17-8-1-2-9(17)4-7(3-8)5-10(18)19/h7-9H,1-6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 294.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79608109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).