3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid

C10H14F3NO3 — CID 79798927

IUPAC3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid
SMILESCC(C(=O)O)(N1CCCCCC1=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-9(8(16)17,10(11,12)13)14-6-4-2-3-5-7(14)15/h2-6H2,1H3,(H,16,17)
InChIKeyMEPSYPXPPGUGLD-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.79
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid (PubChem CID 79798927) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid
PubChem CID79798927
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid
SMILESCC(C(=O)O)(N1CCCCCC1=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-9(8(16)17,10(11,12)13)14-6-4-2-3-5-7(14)15/h2-6H2,1H3,(H,16,17)
InChIKeyMEPSYPXPPGUGLD-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid (CID 79798927) is 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid is CC(C(=O)O)(N1CCCCCC1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid?
The InChIKey is MEPSYPXPPGUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-9(8(16)17,10(11,12)13)14-6-4-2-3-5-7(14)15/h2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-oxoazepan-1-yl)propanoic acid is sourced from PubChem (CID 79798927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).