methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate

C13H12FN3O3 — CID 91396195

IUPACmethyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C13H12FN3O3/c1-19-12(18)13(7-16)5-11(17-20-13)8-2-3-10(14)9(4-8)6-15/h2-5,17H,7,16H2,1H3
InChIKeyYJPYHCQGNYLUPS-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.44
Rot. Bonds3

About methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate

methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate (PubChem CID 91396195) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
PubChem CID91396195
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Namemethyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C13H12FN3O3/c1-19-12(18)13(7-16)5-11(17-20-13)8-2-3-10(14)9(4-8)6-15/h2-5,17H,7,16H2,1H3
InChIKeyYJPYHCQGNYLUPS-UHFFFAOYSA-N
XLogP0.44
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 57023863
methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate
CID 57255573
3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid
CID 57294190
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate (CID 91396195) is methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN)C=C(c2ccc(F)c(C#N)c2)NO1.
What is the InChIKey of methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
The InChIKey is YJPYHCQGNYLUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-19-12(18)13(7-16)5-11(17-20-13)8-2-3-10(14)9(4-8)6-15/h2-5,17H,7,16H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 91396195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).