ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate

C12H21F3N2O3 — CID 4298119

IUPACethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
SMILESCCCC(=O)NC(NC(C)C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-5-7-9(18)17-11(12(13,14)15,16-8(3)4)10(19)20-6-2/h8,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyADTFZJLWUAPPIK-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.72
Rot. Bonds7

About ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate (PubChem CID 4298119) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
PubChem CID4298119
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
SMILESCCCC(=O)NC(NC(C)C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-5-7-9(18)17-11(12(13,14)15,16-8(3)4)10(19)20-6-2/h8,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyADTFZJLWUAPPIK-UHFFFAOYSA-N
XLogP1.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.72
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
[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 7129702
ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
CID 537859
ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
CID 537712
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate (CID 4298119) is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate is CCCC(=O)NC(NC(C)C)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate?
The InChIKey is ADTFZJLWUAPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-5-7-9(18)17-11(12(13,14)15,16-8(3)4)10(19)20-6-2/h8,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate?
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 4298119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).