ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate

C12H21F3N2O3 — CID 593103

IUPACethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate
SMILESCCCNC(NC(=O)CCC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-7-9(18)17-11(12(13,14)15,16-8-5-2)10(19)20-6-3/h16H,4-8H2,1-3H3,(H,17,18)
InChIKeyORTMLOQTRPFSCC-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.72
Rot. Bonds8

About ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate (PubChem CID 593103) 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-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate
PubChem CID593103
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate
SMILESCCCNC(NC(=O)CCC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-7-9(18)17-11(12(13,14)15,16-8-5-2)10(19)20-6-3/h16H,4-8H2,1-3H3,(H,17,18)
InChIKeyORTMLOQTRPFSCC-UHFFFAOYSA-N
XLogP1.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate (CID 593103) is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate is CCCNC(NC(=O)CCC)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate?
The InChIKey is ORTMLOQTRPFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-7-9(18)17-11(12(13,14)15,16-8-5-2)10(19)20-6-3/h16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate?
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propylamino)propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.72, 8 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-(propylamino)propanoate is sourced from PubChem (CID 593103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).