ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate

C14H17F3N2O4 — CID 7037440

IUPACethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
SMILESCCOC(=O)[C@](NC(C)=O)(Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-4-23-12(21)13(14(15,16)17,18-9(2)20)19-10-7-5-6-8-11(10)22-3/h5-8,19H,4H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyCJIPONMRAOPELH-ZDUSSCGKSA-N
MW334.29 g/mol
LogP2.06
Rot. Bonds6

About ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate

ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate (PubChem CID 7037440) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
PubChem CID7037440
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Nameethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
SMILESCCOC(=O)[C@](NC(C)=O)(Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-4-23-12(21)13(14(15,16)17,18-9(2)20)19-10-7-5-6-8-11(10)22-3/h5-8,19H,4H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyCJIPONMRAOPELH-ZDUSSCGKSA-N
XLogP2.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40877443
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl 2-ethyl-2-(2-methoxyanilino)butanoate
CID 54890504
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
CID 42587164
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 3-methoxy-2-(2-methoxyanilino)-2-methylpropanoate
CID 62536843
ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
CID 6583146

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate (CID 7037440) is ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate is CCOC(=O)[C@](NC(C)=O)(Nc1ccccc1OC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate?
The InChIKey is CJIPONMRAOPELH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-4-23-12(21)13(14(15,16)17,18-9(2)20)19-10-7-5-6-8-11(10)22-3/h5-8,19H,4H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate?
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate has a molecular weight of 334.29 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate is sourced from PubChem (CID 7037440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).