2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H18F3N3O3 — CID 79791514

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NC1CN2CCC1CC2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-11(9(19)20,12(13,14)15)17-10(21)16-8-6-18-4-2-7(8)3-5-18/h7-8H,2-6H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyIRLTWYVLBNZANB-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.79
Rot. Bonds3

About 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791514) 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-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791514
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NC1CN2CCC1CC2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-11(9(19)20,12(13,14)15)17-10(21)16-8-6-18-4-2-7(8)3-5-18/h7-8H,2-6H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyIRLTWYVLBNZANB-UHFFFAOYSA-N
XLogP0.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
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-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791514) is 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NC1CN2CCC1CC2)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is IRLTWYVLBNZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-11(9(19)20,12(13,14)15)17-10(21)16-8-6-18-4-2-7(8)3-5-18/h7-8H,2-6H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 309.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 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-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).