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

C12H17F3N2O3 — CID 79260494

IUPAC3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)5-16-4-8(18)17-10-7-2-1-6(3-7)9(10)11(19)20/h6-7,9-10,16H,1-5H2,(H,17,18)(H,19,20)
InChIKeyBNJXBZFWBFZWOD-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.75
Rot. Bonds5

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

3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79260494) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79260494
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)5-16-4-8(18)17-10-7-2-1-6(3-7)9(10)11(19)20/h6-7,9-10,16H,1-5H2,(H,17,18)(H,19,20)
InChIKeyBNJXBZFWBFZWOD-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 79260494) is 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(CNCC(F)(F)F)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BNJXBZFWBFZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)5-16-4-8(18)17-10-7-2-1-6(3-7)9(10)11(19)20/h6-7,9-10,16H,1-5H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79260494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).