2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C12H18F3N3O3 — CID 79263439

IUPAC2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)7-18(6-10(19)20)11(21)16-9-5-17-3-1-8(9)2-4-17/h8-9H,1-7H2,(H,16,21)(H,19,20)
InChIKeyPJHUPZCZFAOKNC-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.74
Rot. Bonds4

About 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263439) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263439
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)7-18(6-10(19)20)11(21)16-9-5-17-3-1-8(9)2-4-17/h8-9H,1-7H2,(H,16,21)(H,19,20)
InChIKeyPJHUPZCZFAOKNC-UHFFFAOYSA-N
XLogP0.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263439) is 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PJHUPZCZFAOKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)7-18(6-10(19)20)11(21)16-9-5-17-3-1-8(9)2-4-17/h8-9H,1-7H2,(H,16,21)(H,19,20).
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).