3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid

C14H19NO4 — CID 115248282

IUPAC3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
SMILESCOc1cc(C)c(NCC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C14H19NO4/c1-9-5-12(18-3)10(2)4-11(9)15-6-14(13(16)17)7-19-8-14/h4-5,15H,6-8H2,1-3H3,(H,16,17)
InChIKeyCFHHDIPRCITNLY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.83
Rot. Bonds5

About 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid

3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248282) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
PubChem CID115248282
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
SMILESCOc1cc(C)c(NCC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C14H19NO4/c1-9-5-12(18-3)10(2)4-11(9)15-6-14(13(16)17)7-19-8-14/h4-5,15H,6-8H2,1-3H3,(H,16,17)
InChIKeyCFHHDIPRCITNLY-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
2-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
[3-[(2-methoxy-4,5-dimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248783
methyl 1-[(2,4,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247433
[3-[(2,4,5-trimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248804
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
CID 115247460
methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid (CID 115248282) is 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid is COc1cc(C)c(NCC2(C(=O)O)COC2)cc1C.
What is the InChIKey of 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid?
The InChIKey is CFHHDIPRCITNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-5-12(18-3)10(2)4-11(9)15-6-14(13(16)17)7-19-8-14/h4-5,15H,6-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid?
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).