methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate

C8H10FNO2 — CID 164882976

IUPACmethyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate
SMILESC=C/C(N)=C(\C(=C)F)C(=O)OC
InChIInChI=1S/C8H10FNO2/c1-4-6(10)7(5(2)9)8(11)12-3/h4H,1-2,10H2,3H3/b7-6-
InChIKeyAXRZXFYRHIAZAB-SREVYHEPSA-N
MW171.17 g/mol
LogP1.04
Rot. Bonds3

About methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate

methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate (PubChem CID 164882976) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate
PubChem CID164882976
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Namemethyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate
SMILESC=C/C(N)=C(\C(=C)F)C(=O)OC
InChIInChI=1S/C8H10FNO2/c1-4-6(10)7(5(2)9)8(11)12-3/h4H,1-2,10H2,3H3/b7-6-
InChIKeyAXRZXFYRHIAZAB-SREVYHEPSA-N
XLogP1.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate (CID 164882976) is methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate is C=C/C(N)=C(\C(=C)F)C(=O)OC.
What is the InChIKey of methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate?
The InChIKey is AXRZXFYRHIAZAB-SREVYHEPSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-4-6(10)7(5(2)9)8(11)12-3/h4H,1-2,10H2,3H3/b7-6-.
What are the key properties of methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate?
methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate has a molecular weight of 171.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate is sourced from PubChem (CID 164882976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).