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

C11H16F3NO4 — CID 43360366

IUPAC2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCOCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C11H16F3NO4/c1-10(9(17)18,7-2-3-7)15-8(16)4-5-19-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIHBMQNZTPLQGRM-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.32
Rot. Bonds7

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

2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (PubChem CID 43360366) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
PubChem CID43360366
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCOCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C11H16F3NO4/c1-10(9(17)18,7-2-3-7)15-8(16)4-5-19-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIHBMQNZTPLQGRM-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.32
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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Related Compounds

2-Cyclopropyl-2-(trifluoroacetamido)propanoic acid
CID 60764112
trans-(1S,2S)-2-(acetyloxymethyl)-1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid
CID 69578474
2-(Acetyloxymethyl)-1-(3,3,3-trifluoropropanoylamino)cyclopropane-1-carboxylic acid
CID 69578475
(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 93310450
2-Cyclopropyl-2-(2,2-difluoropropanoylamino)propanoic acid
CID 167170257
2-Cyclopropyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 43163059
4-Methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 43353258
Methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate
CID 43431518
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 43618698
2-Cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
CID 55108045
(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 61137905
2-Cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 61170790

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (CID 43360366) is 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is CC(NC(=O)CCOCC(F)(F)F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is IHBMQNZTPLQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-10(9(17)18,7-2-3-7)15-8(16)4-5-19-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
2-cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 283.25 g/mol, XLogP of 1.32, 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]propanoic acid is sourced from PubChem (CID 43360366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).