methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate

C13H13FN2O3 — CID 60820642

IUPACmethyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C13H13FN2O3/c1-19-12(17)8-16-13(18)11-5-4-10(14)7-9(11)3-2-6-15/h4-5,7H,6,8,15H2,1H3,(H,16,18)
InChIKeyHSMBDGHBAZWYNK-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.04
Rot. Bonds3

About methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate

methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate (PubChem CID 60820642) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
PubChem CID60820642
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namemethyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C13H13FN2O3/c1-19-12(17)8-16-13(18)11-5-4-10(14)7-9(11)3-2-6-15/h4-5,7H,6,8,15H2,1H3,(H,16,18)
InChIKeyHSMBDGHBAZWYNK-UHFFFAOYSA-N
XLogP0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate 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-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-fluorobenzamide
CID 106098217
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
CID 60821035
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816119
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480491
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(furan-2-yl)ethyl]benzamide
CID 61471024
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80744611
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406938
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61461537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate (CID 60820642) is methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate?
The InChIKey is HSMBDGHBAZWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-19-12(17)8-16-13(18)11-5-4-10(14)7-9(11)3-2-6-15/h4-5,7H,6,8,15H2,1H3,(H,16,18).
What are the key properties of methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate?
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate has a molecular weight of 264.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate is sourced from PubChem (CID 60820642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).