ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

C11H10F3NO3 — CID 129192517

IUPACethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO3/c1-2-18-11(17)9(15)10(16)5-3-7(13)8(14)4-6(5)12/h3-4,16H,2,15H2,1H3/b10-9-
InChIKeyABZCJQZXFPSKEU-KTKRTIGZSA-N
MW261.20 g/mol
LogP1.85
Rot. Bonds3

About ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 129192517) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID129192517
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO3/c1-2-18-11(17)9(15)10(16)5-3-7(13)8(14)4-6(5)12/h3-4,16H,2,15H2,1H3/b10-9-
InChIKeyABZCJQZXFPSKEU-KTKRTIGZSA-N
XLogP1.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(hydroxyimino)-3-oxo-3-phenylpropionate
CID 135429857
ethyl (E)-2-diazenyl-3-(2-fluorophenyl)-3-hydroxyprop-2-enoate
CID 136197461
ethyl (Z)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate
CID 135431338
ethyl (Z)-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 164845170
ethyl (Z)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 164845127
3-Amino-6-(4-fluorophenyl)-4-propylpyran-2-one
CID 51037090
Ethyl 3-(2-fluorophenyl)-3-hydroxy-2-propenoate
CID 54706357
copper;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate
CID 57866777
2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate
CID 57866778
Ethyl 3-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 72419688
ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate
CID 90945138
(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
CID 118438164

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 129192517) is ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is CCOC(=O)/C(N)=C(/O)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is ABZCJQZXFPSKEU-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-2-18-11(17)9(15)10(16)5-3-7(13)8(14)4-6(5)12/h3-4,16H,2,15H2,1H3/b10-9-.
What are the key properties of ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 261.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 129192517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).