2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

C11H17F3N2O4 — CID 61492741

IUPAC2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCOCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C11H17F3N2O4/c1-10(8(17)18,7-2-3-7)16-9(19)15-4-5-20-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWOZDWPLIZNMXLQ-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.12
Rot. Bonds7

About 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 61492741) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID61492741
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCOCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C11H17F3N2O4/c1-10(8(17)18,7-2-3-7)16-9(19)15-4-5-20-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWOZDWPLIZNMXLQ-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 61492741) is 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCOCC(F)(F)F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is WOZDWPLIZNMXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(8(17)18,7-2-3-7)16-9(19)15-4-5-20-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 61492741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).