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

C11H10F2N2O3 — CID 82371781

IUPAC5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESNCC1(C(=O)O)CC(c2ccc(F)c(F)c2)=NO1
InChIInChI=1S/C11H10F2N2O3/c12-7-2-1-6(3-8(7)13)9-4-11(5-14,10(16)17)18-15-9/h1-3H,4-5,14H2,(H,16,17)
InChIKeyYPUPSHSRWKJRQM-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.87
Rot. Bonds3

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

5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 82371781) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid
PubChem CID82371781
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESNCC1(C(=O)O)CC(c2ccc(F)c(F)c2)=NO1
InChIInChI=1S/C11H10F2N2O3/c12-7-2-1-6(3-8(7)13)9-4-11(5-14,10(16)17)18-15-9/h1-3H,4-5,14H2,(H,16,17)
InChIKeyYPUPSHSRWKJRQM-UHFFFAOYSA-N
XLogP0.87
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693713
5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371705
methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
CID 82371729
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
3-(3,4-difluorophenyl)-5-methanidyl-4,5-dihydro-1,2-oxazole;yttrium(3+)
CID 21021853
2-amino-1-[4-(3,4-difluorophenyl)phenyl]ethanol
CID 82296845
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 10707456
[4-(3,4-difluorophenyl)phenyl]methanamine
CID 61033518

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid (CID 82371781) is 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid is NCC1(C(=O)O)CC(c2ccc(F)c(F)c2)=NO1.
What is the InChIKey of 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is YPUPSHSRWKJRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c12-7-2-1-6(3-8(7)13)9-4-11(5-14,10(16)17)18-15-9/h1-3H,4-5,14H2,(H,16,17).
What are the key properties of 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid?
5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 82371781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).