[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H18F3NO3 — CID 2364521

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H18F3NO3/c1-14(16-7-3-2-4-8-16)24-18(25)13-27-19(26)11-10-15-6-5-9-17(12-15)20(21,22)23/h2-12,14H,13H2,1H3,(H,24,25)/b11-10+/t14-/m1/s1
InChIKeyFTDLKUUGXNEXAH-PLSXKVAHSA-N
MW377.36 g/mol
LogP4.14
Rot. Bonds6

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2364521) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2364521
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H18F3NO3/c1-14(16-7-3-2-4-8-16)24-18(25)13-27-19(26)11-10-15-6-5-9-17(12-15)20(21,22)23/h2-12,14H,13H2,1H3,(H,24,25)/b11-10+/t14-/m1/s1
InChIKeyFTDLKUUGXNEXAH-PLSXKVAHSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364518
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764744
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2342829
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883352
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883354
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853969
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2364521) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is C[C@@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is FTDLKUUGXNEXAH-PLSXKVAHSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-14(16-7-3-2-4-8-16)24-18(25)13-27-19(26)11-10-15-6-5-9-17(12-15)20(21,22)23/h2-12,14H,13H2,1H3,(H,24,25)/b11-10+/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 377.36 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2364521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).