methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate

C11H11F2NO2 — CID 102273697

IUPACmethyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate
SMILESCOC(=O)/C(=C(/C)N)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO2/c1-6(14)10(11(15)16-2)7-3-4-8(12)9(13)5-7/h3-5H,14H2,1-2H3/b10-6-
InChIKeyHPROSOUJOCFELW-POHAHGRESA-N
MW227.21 g/mol
LogP1.83
Rot. Bonds2

About methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate

methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate (PubChem CID 102273697) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate
PubChem CID102273697
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Namemethyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate
SMILESCOC(=O)/C(=C(/C)N)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO2/c1-6(14)10(11(15)16-2)7-3-4-8(12)9(13)5-7/h3-5H,14H2,1-2H3/b10-6-
InChIKeyHPROSOUJOCFELW-POHAHGRESA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate (CID 102273697) is methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate is COC(=O)/C(=C(/C)N)c1ccc(F)c(F)c1.
What is the InChIKey of methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate?
The InChIKey is HPROSOUJOCFELW-POHAHGRESA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-6(14)10(11(15)16-2)7-3-4-8(12)9(13)5-7/h3-5H,14H2,1-2H3/b10-6-.
What are the key properties of methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate?
methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate has a molecular weight of 227.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate is sourced from PubChem (CID 102273697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).