ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate

C11H19F3N2O3 — CID 597945

IUPACethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate
SMILESCCCCNC(NC(C)=O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-4-6-7-15-10(11(12,13)14,16-8(3)17)9(18)19-5-2/h15H,4-7H2,1-3H3,(H,16,17)
InChIKeyHCDLCLHHKRKLKZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.33
Rot. Bonds7

About ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate (PubChem CID 597945) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate
PubChem CID597945
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate
SMILESCCCCNC(NC(C)=O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-4-6-7-15-10(11(12,13)14,16-8(3)17)9(18)19-5-2/h15H,4-7H2,1-3H3,(H,16,17)
InChIKeyHCDLCLHHKRKLKZ-UHFFFAOYSA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(isopropylamino)propionate
CID 539075
2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
Ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropionate
CID 574658
Ethyl 2-acetamido-3,3,3-trifluoro-2-morpholinopropionate
CID 540218
Ethyl 2-butyramido-3,3,3-trifluoro-2-morpholinopropionate
CID 389133
Ethyl 2-acetamido-3,3,3-trifluoro-2-piperidinopropionate
CID 602190
Ethyl 2-butyramido-3,3,3-trifluoro-2-piperidinopropionate
CID 602257
Ethyl 3,3,3-trifluoro-2-(isopropylamino)-2-((3-methylbutanoyl)amino)propanoate
CID 389156
Ethyl 2-(butanoylamino)-2-(cyclohexylamino)-3,3,3-trifluoro-propanoate
CID 389158
ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
CID 29063085
Ethyl 2-butyramido-2-cyclopentylamino-3,3,3-trifluoropropionate
CID 539077
Ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propionate
CID 539884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate (CID 597945) is ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate is CCCCNC(NC(C)=O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate?
The InChIKey is HCDLCLHHKRKLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-4-6-7-15-10(11(12,13)14,16-8(3)17)9(18)19-5-2/h15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate has a molecular weight of 284.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 597945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).