[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C13H12F3NO3 — CID 7355535

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C13H12F3NO3/c1-8(12(17)19)20-11(18)7-4-9-2-5-10(6-3-9)13(14,15)16/h2-8H,1H3,(H2,17,19)/b7-4+/t8-/m0/s1
InChIKeyKRWUQQWAPAQRMF-IPWDFOCMSA-N
MW287.24 g/mol
LogP2.14
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355535) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355535
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C13H12F3NO3/c1-8(12(17)19)20-11(18)7-4-9-2-5-10(6-3-9)13(14,15)16/h2-8H,1H3,(H2,17,19)/b7-4+/t8-/m0/s1
InChIKeyKRWUQQWAPAQRMF-IPWDFOCMSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.14
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-(methylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413375
[2-(methylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425220
(2-amino-2-oxoethyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2553110
(1-amino-1-oxopropan-2-yl) (E)-3-phenylprop-2-enoate
CID 16298537
[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 127256880
(2-amino-2-oxoethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552632
(2-amino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613128
(2-amino-2-oxoethyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629882
[2-(Methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(Methylamino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4297743
(2-Amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4779737
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355485

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355535) is [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KRWUQQWAPAQRMF-IPWDFOCMSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-8(12(17)19)20-11(18)7-4-9-2-5-10(6-3-9)13(14,15)16/h2-8H,1H3,(H2,17,19)/b7-4+/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 287.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).