2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid

C7H9F4NO3 — CID 106295621

IUPAC2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO3/c1-3(5(14)15)4(13)12-2-7(10,11)6(8)9/h3,6H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyMFADZFYWDZFEGD-UHFFFAOYSA-N
MW231.14 g/mol
LogP0.72
Rot. Bonds5

About 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid

2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid (PubChem CID 106295621) has the molecular formula C7H9F4NO3 and a molecular weight of 231.14 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
PubChem CID106295621
Molecular FormulaC7H9F4NO3
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO3/c1-3(5(14)15)4(13)12-2-7(10,11)6(8)9/h3,6H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyMFADZFYWDZFEGD-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106291529
(2R)-2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106291723
4-hydroxy-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106295708
methyl N-(2,2,3,3-tetrafluoropropyl)carbamate
CID 103528765
2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
CID 21072497
3-amino-2-methoxy-N-(2,2,3,3-tetrafluoropropyl)propanamide
CID 106291651
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898712
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
CID 114169813
2-propan-2-yloxy-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 103528341
3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 106295623
2-sulfanyl-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 106295758
5-(2,2,3,3-tetrafluoropropylcarbamoylamino)hexanoic acid
CID 106294846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid (CID 106295621) is 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid is CC(C(=O)O)C(=O)NCC(F)(F)C(F)F.
What is the InChIKey of 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid?
The InChIKey is MFADZFYWDZFEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO3/c1-3(5(14)15)4(13)12-2-7(10,11)6(8)9/h3,6H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid?
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid has a molecular weight of 231.14 g/mol, XLogP of 0.72, 5 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-(2,2,3,3-tetrafluoropropylamino)propanoic acid is sourced from PubChem (CID 106295621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).