2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid

C8H10F3NO3 — CID 106216719

IUPAC2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO3/c1-4(6(14)15)5(13)12-7(2-3-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyZMUVRWTUQLSVLX-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.92
Rot. Bonds3

About 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid

2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid (PubChem CID 106216719) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid
PubChem CID106216719
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO3/c1-4(6(14)15)5(13)12-7(2-3-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyZMUVRWTUQLSVLX-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 106213284
3-amino-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 106213177
2-cyano-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]butanamide
CID 106213496
3-methyl-N-[1-(trifluoromethyl)cyclopropyl]butanamide
CID 176873148
2,2-dimethyl-N-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 106216855
N-methyl-2-[[1-(trifluoromethyl)cyclopropyl]amino]propanamide
CID 106212233
2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid
CID 114159445
2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]pentanoic acid
CID 106216273
3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid
CID 114899021
2-methyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]butanoic acid
CID 114159452
N-carbamoyl-2-[[1-(trifluoromethyl)cyclopropyl]amino]propanamide
CID 106212536
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid (CID 106216719) is 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid is CC(C(=O)O)C(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid?
The InChIKey is ZMUVRWTUQLSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-4(6(14)15)5(13)12-7(2-3-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid?
2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid has a molecular weight of 225.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[[1-(trifluoromethyl)cyclopropyl]amino]propanoic acid is sourced from PubChem (CID 106216719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).