2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid

C13H19F3N2O4 — CID 128995305

IUPAC2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O4/c1-9(19)18(8-12(21)22)10-3-2-5-17(6-4-10)11(20)7-13(14,15)16/h10H,2-8H2,1H3,(H,21,22)
InChIKeyISJXGRHXRYALSJ-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.25
Rot. Bonds4

About 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid (PubChem CID 128995305) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
PubChem CID128995305
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O4/c1-9(19)18(8-12(21)22)10-3-2-5-17(6-4-10)11(20)7-13(14,15)16/h10H,2-8H2,1H3,(H,21,22)
InChIKeyISJXGRHXRYALSJ-UHFFFAOYSA-N
XLogP1.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
CID 120606285
N-cyclobutyl-N-[1-(4,4,4-trifluorobutanoyl)azepan-4-yl]acetamide
CID 128996332
2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129332794
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
N-[2-(azepan-1-yl)-2-oxoethyl]-N-cyclohexylacetamide
CID 113159492
N-cycloheptyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 113166258
2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606306
2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606291
2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606418
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
CID 120606341

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid (CID 128995305) is 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is ISJXGRHXRYALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-9(19)18(8-12(21)22)10-3-2-5-17(6-4-10)11(20)7-13(14,15)16/h10H,2-8H2,1H3,(H,21,22).
What are the key properties of 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 324.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 128995305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).