methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate

C13H15FN2O3 — CID 79286322

IUPACmethyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
SMILESC=CCNCC(=O)Nc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C13H15FN2O3/c1-3-6-15-8-12(17)16-9-4-5-11(14)10(7-9)13(18)19-2/h3-5,7,15H,1,6,8H2,2H3,(H,16,17)
InChIKeyYKBWNEFBNSQRLS-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.33
Rot. Bonds6

About methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate

methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate (PubChem CID 79286322) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
PubChem CID79286322
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
SMILESC=CCNCC(=O)Nc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C13H15FN2O3/c1-3-6-15-8-12(17)16-9-4-5-11(14)10(7-9)13(18)19-2/h3-5,7,15H,1,6,8H2,2H3,(H,16,17)
InChIKeyYKBWNEFBNSQRLS-UHFFFAOYSA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79285678
N-(4-chloro-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79285958
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79278789
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
N-(4-bromo-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79279349
N-(4-methoxy-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79280189
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
N-(3-bromo-4-methoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79280621
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
N-[4-(2-methoxyethoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 54818436
N-(4-acetamido-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79285856

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate (CID 79286322) is methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate is C=CCNCC(=O)Nc1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate?
The InChIKey is YKBWNEFBNSQRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-3-6-15-8-12(17)16-9-4-5-11(14)10(7-9)13(18)19-2/h3-5,7,15H,1,6,8H2,2H3,(H,16,17).
What are the key properties of methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate?
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate has a molecular weight of 266.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate is sourced from PubChem (CID 79286322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).