methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate

C12H12FNO3 — CID 5333136

IUPACmethyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO3/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,16)/b8-7+
InChIKeyICSKHOAUBCCXPR-BQYQJAHWSA-N
MW237.23 g/mol
LogP1.63
Rot. Bonds3

About methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate

methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate (PubChem CID 5333136) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate
PubChem CID5333136
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO3/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,16)/b8-7+
InChIKeyICSKHOAUBCCXPR-BQYQJAHWSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.63
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-[(4-fluorobenzoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate (CID 5333136) is methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate is COC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate?
The InChIKey is ICSKHOAUBCCXPR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,16)/b8-7+.
What are the key properties of methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate?
methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate has a molecular weight of 237.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-fluorobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 5333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).