5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid

C13H16N2O4 — CID 82371705

IUPAC5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(C)cc1C1=NOC(CN)(C(=O)O)C1
InChIInChI=1S/C13H16N2O4/c1-8-3-4-11(18-2)9(5-8)10-6-13(7-14,12(16)17)19-15-10/h3-5H,6-7,14H2,1-2H3,(H,16,17)
InChIKeySFYAWFAVHUAFBS-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.91
Rot. Bonds4

About 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid

5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 82371705) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
PubChem CID82371705
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(C)cc1C1=NOC(CN)(C(=O)O)C1
InChIInChI=1S/C13H16N2O4/c1-8-3-4-11(18-2)9(5-8)10-6-13(7-14,12(16)17)19-15-10/h3-5H,6-7,14H2,1-2H3,(H,16,17)
InChIKeySFYAWFAVHUAFBS-UHFFFAOYSA-N
XLogP0.91
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(aminomethyl)-3-(2-methoxy-4,5-dimethylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371806
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789
methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate
CID 82371702
ethyl 5-(2-methoxy-5-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619183
1-[[5-(2-methoxy-5-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115452033
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
6-(2-methoxy-5-methylphenyl)pyridine-2-carboxamide
CID 90105150
5-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82085728
1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
1-[5-(2-methoxy-5-methylphenyl)-1,2-oxazol-3-yl]ethanone
CID 82128630
[3-(2-methoxy-5-methylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 82474858
3-[4-(2-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]propanoic acid
CID 82132984

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid (CID 82371705) is 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid is COc1ccc(C)cc1C1=NOC(CN)(C(=O)O)C1.
What is the InChIKey of 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is SFYAWFAVHUAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-3-4-11(18-2)9(5-8)10-6-13(7-14,12(16)17)19-15-10/h3-5H,6-7,14H2,1-2H3,(H,16,17).
What are the key properties of 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 82371705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).