ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate

C9H12F5NO4 — CID 86605288

IUPACethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
SMILESCCOC(=O)C(C)(O)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO4/c1-3-19-6(17)7(2,18)5(16)15-4-8(10,11)9(12,13)14/h18H,3-4H2,1-2H3,(H,15,16)
InChIKeyXYCNOZLRKMEACS-UHFFFAOYSA-N
MW293.19 g/mol
LogP0.61
Rot. Bonds5

About ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate

ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate (PubChem CID 86605288) has the molecular formula C9H12F5NO4 and a molecular weight of 293.19 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
PubChem CID86605288
Molecular FormulaC9H12F5NO4
Molecular Weight293.19 g/mol
Exact Mass293.07
IUPAC Nameethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
SMILESCCOC(=O)C(C)(O)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO4/c1-3-19-6(17)7(2,18)5(16)15-4-8(10,11)9(12,13)14/h18H,3-4H2,1-2H3,(H,15,16)
InChIKeyXYCNOZLRKMEACS-UHFFFAOYSA-N
XLogP0.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
CID 122367679
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
(2S)-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
CID 87260139
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
2-hydroxy-2-methyl-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
CID 143546222
(propanoylamino) N-(2,2,3,3,3-pentafluoropropyl)carbamate
CID 141116206
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
The IUPAC name of ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate (CID 86605288) is ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
The canonical SMILES for ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate is CCOC(=O)C(C)(O)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
The InChIKey is XYCNOZLRKMEACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO4/c1-3-19-6(17)7(2,18)5(16)15-4-8(10,11)9(12,13)14/h18H,3-4H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate?
ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate has a molecular weight of 293.19 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate is sourced from PubChem (CID 86605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).