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

C12H12FNO3 — CID 2843927

IUPACmethyl 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)
InChIKeyICSKHOAUBCCXPR-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.63
Rot. Bonds3

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

methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate (PubChem CID 2843927) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorobenzoyl)amino]but-2-enoate
PubChem CID2843927
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 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)
InChIKeyICSKHOAUBCCXPR-UHFFFAOYSA-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 3-[(4-fluorobenzoyl)amino]but-2-enoate?
The IUPAC name of methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate (CID 2843927) is methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate.
What is the SMILES notation for methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate?
The canonical SMILES for methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate is COC(=O)C=C(C)NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate?
The InChIKey is ICSKHOAUBCCXPR-UHFFFAOYSA-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).
What are the key properties of methyl 3-[(4-fluorobenzoyl)amino]but-2-enoate?
methyl 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 3-[(4-fluorobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 2843927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).