ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate

C13H15FN4O3 — CID 106407262

IUPACethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cc(NCc2noc(C)n2)c(F)cc1N
InChIInChI=1S/C13H15FN4O3/c1-3-20-13(19)8-4-11(9(14)5-10(8)15)16-6-12-17-7(2)21-18-12/h4-5,16H,3,6,15H2,1-2H3
InChIKeyFKFZTICTFYFXRV-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.89
Rot. Bonds5

About ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate

ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate (PubChem CID 106407262) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
PubChem CID106407262
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Nameethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cc(NCc2noc(C)n2)c(F)cc1N
InChIInChI=1S/C13H15FN4O3/c1-3-20-13(19)8-4-11(9(14)5-10(8)15)16-6-12-17-7(2)21-18-12/h4-5,16H,3,6,15H2,1-2H3
InChIKeyFKFZTICTFYFXRV-UHFFFAOYSA-N
XLogP1.89
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-methoxy-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,4-diamine
CID 106393186
2-amino-4,5-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106391337
ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
CID 165477143
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271
ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
CID 113480458
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
2,3,4-trifluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103742013
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine
CID 106393136
3-amino-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzamide
CID 106392912
2-fluoro-5-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103883383
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate (CID 106407262) is ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate is CCOC(=O)c1cc(NCc2noc(C)n2)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
The InChIKey is FKFZTICTFYFXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-3-20-13(19)8-4-11(9(14)5-10(8)15)16-6-12-17-7(2)21-18-12/h4-5,16H,3,6,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate has a molecular weight of 294.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 106407262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).