2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid

C10H14F3NO4 — CID 55108045

IUPAC2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
SMILESO=C(CCOCC(F)(F)F)NC(C(=O)O)C1CC1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)5-18-4-3-7(15)14-8(9(16)17)6-1-2-6/h6,8H,1-5H2,(H,14,15)(H,16,17)
InChIKeyJEDYHISRZOTHSN-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.93
Rot. Bonds7

About 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid

2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid (PubChem CID 55108045) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
PubChem CID55108045
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
SMILESO=C(CCOCC(F)(F)F)NC(C(=O)O)C1CC1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)5-18-4-3-7(15)14-8(9(16)17)6-1-2-6/h6,8H,1-5H2,(H,14,15)(H,16,17)
InChIKeyJEDYHISRZOTHSN-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid (CID 55108045) is 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid is O=C(CCOCC(F)(F)F)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
The InChIKey is JEDYHISRZOTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)5-18-4-3-7(15)14-8(9(16)17)6-1-2-6/h6,8H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid has a molecular weight of 269.22 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid is sourced from PubChem (CID 55108045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).