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

C14H19NO4 — CID 116959346

IUPAC3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(C)ccc1OC)C1(C(=O)O)COC1
InChIInChI=1S/C14H19NO4/c1-9-4-5-11(18-3)10(6-9)12(15-2)14(13(16)17)7-19-8-14/h4-6,12,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyIZXKERYQPFVBAB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.37
Rot. Bonds5

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

3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 116959346) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
PubChem CID116959346
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(C)ccc1OC)C1(C(=O)O)COC1
InChIInChI=1S/C14H19NO4/c1-9-4-5-11(18-3)10(6-9)12(15-2)14(13(16)17)7-19-8-14/h4-6,12,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyIZXKERYQPFVBAB-UHFFFAOYSA-N
XLogP1.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959348
[1-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]cyclopropyl]methanol
CID 116958241
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[(5-ethyl-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958159
1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958928
3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959372
3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959359
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116944602
[3-[dimethylamino-(2-methoxy-5-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116912962
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
CID 116959674
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
3-amino-3-(2-methoxy-5-methylphenyl)propanehydrazide
CID 116848730

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (CID 116959346) is 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is CNC(c1cc(C)ccc1OC)C1(C(=O)O)COC1.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is IZXKERYQPFVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-4-5-11(18-3)10(6-9)12(15-2)14(13(16)17)7-19-8-14/h4-6,12,15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116959346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).