3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C12H16F3NO4 — CID 103790663

IUPAC3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(COCC(F)(F)F)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)5-20-4-8(17)16-10-7-2-1-6(3-7)9(10)11(18)19/h6-7,9-10H,1-5H2,(H,16,17)(H,18,19)
InChIKeyACTMLKMNBSSZEL-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.18
Rot. Bonds5

About 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 103790663) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID103790663
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(COCC(F)(F)F)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)5-20-4-8(17)16-10-7-2-1-6(3-7)9(10)11(18)19/h6-7,9-10H,1-5H2,(H,16,17)(H,18,19)
InChIKeyACTMLKMNBSSZEL-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 103790663) is 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(COCC(F)(F)F)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ACTMLKMNBSSZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)5-20-4-8(17)16-10-7-2-1-6(3-7)9(10)11(18)19/h6-7,9-10H,1-5H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 103790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).