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

C11H10F3NO3 — CID 154171081

IUPACethyl 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
InChIKeyABZCJQZXFPSKEU-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.85
Rot. Bonds3

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

ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 154171081) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID154171081
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethyl 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
InChIKeyABZCJQZXFPSKEU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 154171081) is ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 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 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is ABZCJQZXFPSKEU-UHFFFAOYSA-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.
What are the key properties of ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
ethyl 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 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 154171081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).