3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid

C13H16BrNO3 — CID 116959372

IUPAC3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(Br)ccc1C)C1(C(=O)O)COC1
InChIInChI=1S/C13H16BrNO3/c1-8-3-4-9(14)5-10(8)11(15-2)13(12(16)17)6-18-7-13/h3-5,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyCFFQBROUMRZXAG-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.12
Rot. Bonds4

About 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid

3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 116959372) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
PubChem CID116959372
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(Br)ccc1C)C1(C(=O)O)COC1
InChIInChI=1S/C13H16BrNO3/c1-8-3-4-9(14)5-10(8)11(15-2)13(12(16)17)6-18-7-13/h3-5,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyCFFQBROUMRZXAG-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958928
3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959359
3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959348
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
2-[(5-bromo-2-methylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116953849
methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116944322
4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
CID 116953935
2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
CID 83554540
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
[3-[(3,4-dimethylphenyl)-(methylamino)methyl]oxetan-3-yl]methanol
CID 116959451
methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
CID 116875059

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (CID 116959372) is 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is CNC(c1cc(Br)ccc1C)C1(C(=O)O)COC1.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is CFFQBROUMRZXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-3-4-9(14)5-10(8)11(15-2)13(12(16)17)6-18-7-13/h3-5,11,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116959372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).