but-2-enyl 5-acetamido-2-fluorobenzoate

C13H14FNO3 — CID 76868997

IUPACbut-2-enyl 5-acetamido-2-fluorobenzoate
SMILESCC=CCOC(=O)c1cc(NC(C)=O)ccc1F
InChIInChI=1S/C13H14FNO3/c1-3-4-7-18-13(17)11-8-10(15-9(2)16)5-6-12(11)14/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyKILFCFDAQFNLGR-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.52
Rot. Bonds4

About but-2-enyl 5-acetamido-2-fluorobenzoate

but-2-enyl 5-acetamido-2-fluorobenzoate (PubChem CID 76868997) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is but-2-enyl 5-acetamido-2-fluorobenzoate.

Molecular Properties

Compound Namebut-2-enyl 5-acetamido-2-fluorobenzoate
PubChem CID76868997
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namebut-2-enyl 5-acetamido-2-fluorobenzoate
SMILESCC=CCOC(=O)c1cc(NC(C)=O)ccc1F
InChIInChI=1S/C13H14FNO3/c1-3-4-7-18-13(17)11-8-10(15-9(2)16)5-6-12(11)14/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyKILFCFDAQFNLGR-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
CID 60568176
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
CID 154775171
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
CID 55562885
(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate
CID 60564471
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
5-(but-2-enoylamino)-2-fluorobenzamide
CID 112726723
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
but-2-enyl 3-acetamido-4-methylbenzoate
CID 103598384

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 5-acetamido-2-fluorobenzoate?
The IUPAC name of but-2-enyl 5-acetamido-2-fluorobenzoate (CID 76868997) is but-2-enyl 5-acetamido-2-fluorobenzoate.
What is the SMILES notation for but-2-enyl 5-acetamido-2-fluorobenzoate?
The canonical SMILES for but-2-enyl 5-acetamido-2-fluorobenzoate is CC=CCOC(=O)c1cc(NC(C)=O)ccc1F.
What is the InChIKey of but-2-enyl 5-acetamido-2-fluorobenzoate?
The InChIKey is KILFCFDAQFNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-4-7-18-13(17)11-8-10(15-9(2)16)5-6-12(11)14/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of but-2-enyl 5-acetamido-2-fluorobenzoate?
but-2-enyl 5-acetamido-2-fluorobenzoate has a molecular weight of 251.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 5-acetamido-2-fluorobenzoate is sourced from PubChem (CID 76868997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).