[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H20F3NO3 — CID 7355471

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-11(2)12(3)21-15(22)10-24-16(23)9-6-13-4-7-14(8-5-13)17(18,19)20/h4-9,11-12H,10H2,1-3H3,(H,21,22)/b9-6+/t12-/m0/s1
InChIKeyAINGXWJRNMOQDQ-LZGFCCKTSA-N
MW343.35 g/mol
LogP3.42
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355471) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355471
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-11(2)12(3)21-15(22)10-24-16(23)9-6-13-4-7-14(8-5-13)17(18,19)20/h4-9,11-12H,10H2,1-3H3,(H,21,22)/b9-6+/t12-/m0/s1
InChIKeyAINGXWJRNMOQDQ-LZGFCCKTSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 2486859
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355478
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935200
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364521
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690170
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364518

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355471) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(C)[C@H](C)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is AINGXWJRNMOQDQ-LZGFCCKTSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11(2)12(3)21-15(22)10-24-16(23)9-6-13-4-7-14(8-5-13)17(18,19)20/h4-9,11-12H,10H2,1-3H3,(H,21,22)/b9-6+/t12-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 343.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).