ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate

C7H10F3NO4 — CID 7037438

IUPACethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO4/c1-3-15-5(13)6(14,7(8,9)10)11-4(2)12/h14H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
InChIKeyFMTMLHIXLZJNTA-ZCFIWIBFSA-N
MW229.15 g/mol
LogP-0.06
Rot. Bonds3

About ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7037438) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7037438
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Nameethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO4/c1-3-15-5(13)6(14,7(8,9)10)11-4(2)12/h14H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
InChIKeyFMTMLHIXLZJNTA-ZCFIWIBFSA-N
XLogP-0.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2781153
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2729392
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
CID 40526838
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 3816115
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate (CID 7037438) is ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](O)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is FMTMLHIXLZJNTA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10F3NO4/c1-3-15-5(13)6(14,7(8,9)10)11-4(2)12/h14H,3H2,1-2H3,(H,11,12)/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 229.15 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7037438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).