ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate

C11H14F3NO3 — CID 162539839

IUPACethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCC(NC(=O)CC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-4-7-10(11(12,13)14,9(17)18-6-3)15-8(16)5-2/h1H,5-7H2,2-3H3,(H,15,16)
InChIKeyKIUXIAFFSGKXJF-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate

ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 162539839) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate
PubChem CID162539839
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nameethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCC(NC(=O)CC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-4-7-10(11(12,13)14,9(17)18-6-3)15-8(16)5-2/h1H,5-7H2,2-3H3,(H,15,16)
InChIKeyKIUXIAFFSGKXJF-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 545806
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
CID 10467013
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
CID 165462770
ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
CID 125471979
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
ethyl 2-fluoro-2-propylhex-5-ynoate
CID 175404100
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2781153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate?
The IUPAC name of ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate (CID 162539839) is ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate is C#CCC(NC(=O)CC)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate?
The InChIKey is KIUXIAFFSGKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-4-7-10(11(12,13)14,9(17)18-6-3)15-8(16)5-2/h1H,5-7H2,2-3H3,(H,15,16).
What are the key properties of ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate?
ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 265.23 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate is sourced from PubChem (CID 162539839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).