2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H17F3N2O4 — CID 79265039

IUPAC2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CN1CCCCCC1=O
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)8-17(7-11(20)21)10(19)6-16-5-3-1-2-4-9(16)18/h1-8H2,(H,20,21)
InChIKeyJQWLOQLJTBYYRR-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.86
Rot. Bonds5

About 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265039) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265039
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CN1CCCCCC1=O
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)8-17(7-11(20)21)10(19)6-16-5-3-1-2-4-9(16)18/h1-8H2,(H,20,21)
InChIKeyJQWLOQLJTBYYRR-UHFFFAOYSA-N
XLogP0.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265039) is 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)CN1CCCCCC1=O.
What is the InChIKey of 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JQWLOQLJTBYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)8-17(7-11(20)21)10(19)6-16-5-3-1-2-4-9(16)18/h1-8H2,(H,20,21).
What are the key properties of 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.27 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-oxoazepan-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).