ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate

C10H17F3N2O4 — CID 3816115

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
SMILESCCOC(=O)C(NCCOC)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-4-19-8(17)9(10(11,12)13,15-7(2)16)14-5-6-18-3/h14H,4-6H2,1-3H3,(H,15,16)
InChIKeyVVRDOEMRNPNCKJ-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.18
Rot. Bonds7

About ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate (PubChem CID 3816115) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
PubChem CID3816115
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
SMILESCCOC(=O)C(NCCOC)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-4-19-8(17)9(10(11,12)13,15-7(2)16)14-5-6-18-3/h14H,4-6H2,1-3H3,(H,15,16)
InChIKeyVVRDOEMRNPNCKJ-UHFFFAOYSA-N
XLogP0.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638
ethyl 2-ethyl-2-(2-methoxyethylamino)butanoate
CID 62541696
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
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 (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 2,2-difluoro-2-(2-methoxyethoxy)acetate
CID 66455007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate (CID 3816115) is ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate is CCOC(=O)C(NCCOC)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate?
The InChIKey is VVRDOEMRNPNCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-4-19-8(17)9(10(11,12)13,15-7(2)16)14-5-6-18-3/h14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate has a molecular weight of 286.25 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate is sourced from PubChem (CID 3816115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).