methyl (E)-3-amino-2-fluoroprop-2-enoate

C4H6FNO2 — CID 126635557

IUPACmethyl (E)-3-amino-2-fluoroprop-2-enoate
SMILESCOC(=O)/C(F)=C\N
InChIInChI=1S/C4H6FNO2/c1-8-4(7)3(5)2-6/h2H,6H2,1H3/b3-2+
InChIKeyLTKHNISCOBDELL-NSCUHMNNSA-N
MW119.09 g/mol
LogP-0.07
Rot. Bonds1

About methyl (E)-3-amino-2-fluoroprop-2-enoate

methyl (E)-3-amino-2-fluoroprop-2-enoate (PubChem CID 126635557) has the molecular formula C4H6FNO2 and a molecular weight of 119.09 g/mol. Its IUPAC name is methyl (E)-3-amino-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-fluoroprop-2-enoate
PubChem CID126635557
Molecular FormulaC4H6FNO2
Molecular Weight119.09 g/mol
Exact Mass119.04
IUPAC Namemethyl (E)-3-amino-2-fluoroprop-2-enoate
SMILESCOC(=O)/C(F)=C\N
InChIInChI=1S/C4H6FNO2/c1-8-4(7)3(5)2-6/h2H,6H2,1H3/b3-2+
InChIKeyLTKHNISCOBDELL-NSCUHMNNSA-N
XLogP-0.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.09
LogP ≤ 5-0.07
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 (E)-3-amino-2-fluoroprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-fluoroprop-2-enoate (CID 126635557) is methyl (E)-3-amino-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-fluoroprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-fluoroprop-2-enoate is COC(=O)/C(F)=C\N.
What is the InChIKey of methyl (E)-3-amino-2-fluoroprop-2-enoate?
The InChIKey is LTKHNISCOBDELL-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6FNO2/c1-8-4(7)3(5)2-6/h2H,6H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-amino-2-fluoroprop-2-enoate?
methyl (E)-3-amino-2-fluoroprop-2-enoate has a molecular weight of 119.09 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-fluoroprop-2-enoate is sourced from PubChem (CID 126635557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).