methyl (E)-3-amino-4-fluorobut-2-enoate

C5H8FNO2 — CID 19988854

IUPACmethyl (E)-3-amino-4-fluorobut-2-enoate
SMILESCOC(=O)/C=C(/N)CF
InChIInChI=1S/C5H8FNO2/c1-9-5(8)2-4(7)3-6/h2H,3,7H2,1H3/b4-2+
InChIKeyFHKBJKAOJUUUET-DUXPYHPUSA-N
MW133.12 g/mol
LogP-0.03
Rot. Bonds2

About methyl (E)-3-amino-4-fluorobut-2-enoate

methyl (E)-3-amino-4-fluorobut-2-enoate (PubChem CID 19988854) has the molecular formula C5H8FNO2 and a molecular weight of 133.12 g/mol. Its IUPAC name is methyl (E)-3-amino-4-fluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-4-fluorobut-2-enoate
PubChem CID19988854
Molecular FormulaC5H8FNO2
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Namemethyl (E)-3-amino-4-fluorobut-2-enoate
SMILESCOC(=O)/C=C(/N)CF
InChIInChI=1S/C5H8FNO2/c1-9-5(8)2-4(7)3-6/h2H,3,7H2,1H3/b4-2+
InChIKeyFHKBJKAOJUUUET-DUXPYHPUSA-N
XLogP-0.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 5-0.03
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

methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
methyl (Z)-3-methylpent-2-enoate
CID 12524083
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
(2-fluoroacetyl) 2-fluoroacetate;methyl prop-2-enoate
CID 162057349
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
dimethyl 2-(1,1-difluoroethyl)but-2-enedioate
CID 123798903

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-4-fluorobut-2-enoate?
The IUPAC name of methyl (E)-3-amino-4-fluorobut-2-enoate (CID 19988854) is methyl (E)-3-amino-4-fluorobut-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-4-fluorobut-2-enoate?
The canonical SMILES for methyl (E)-3-amino-4-fluorobut-2-enoate is COC(=O)/C=C(/N)CF.
What is the InChIKey of methyl (E)-3-amino-4-fluorobut-2-enoate?
The InChIKey is FHKBJKAOJUUUET-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H8FNO2/c1-9-5(8)2-4(7)3-6/h2H,3,7H2,1H3/b4-2+.
What are the key properties of methyl (E)-3-amino-4-fluorobut-2-enoate?
methyl (E)-3-amino-4-fluorobut-2-enoate has a molecular weight of 133.12 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-4-fluorobut-2-enoate is sourced from PubChem (CID 19988854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).