ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate

C13H15F3N2O3 — CID 7037296

IUPACethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(C)=O)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-3-21-11(20)12(13(14,15)16,17-9(2)19)18-10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyZURYAGZNOOGKKS-LBPRGKRZSA-N
MW304.27 g/mol
LogP2.06
Rot. Bonds5

About ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate

ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate (PubChem CID 7037296) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
PubChem CID7037296
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Nameethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(C)=O)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-3-21-11(20)12(13(14,15)16,17-9(2)19)18-10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyZURYAGZNOOGKKS-LBPRGKRZSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.06
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 (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate (CID 7037296) is ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate is CCOC(=O)[C@](NC(C)=O)(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate?
The InChIKey is ZURYAGZNOOGKKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-3-21-11(20)12(13(14,15)16,17-9(2)19)18-10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate?
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate has a molecular weight of 304.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7037296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).