3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid

C14H19NO4 — CID 115248414

IUPAC3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(CNCC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C14H19NO4/c1-10-5-11(3-4-12(10)18-2)6-15-7-14(13(16)17)8-19-9-14/h3-5,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyKTFIZCUNPYDADU-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.19
Rot. Bonds6

About 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid

3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248414) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
PubChem CID115248414
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(CNCC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C14H19NO4/c1-10-5-11(3-4-12(10)18-2)6-15-7-14(13(16)17)8-19-9-14/h3-5,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyKTFIZCUNPYDADU-UHFFFAOYSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
1-[[(3-ethyl-4-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242923
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248282
3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248425
[3-[[(3-ethyl-4-methoxyphenyl)methylamino]methyl]oxetan-3-yl]methanol
CID 115248969
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242966
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid (CID 115248414) is 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid is COc1ccc(CNCC2(C(=O)O)COC2)cc1C.
What is the InChIKey of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The InChIKey is KTFIZCUNPYDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-5-11(3-4-12(10)18-2)6-15-7-14(13(16)17)8-19-9-14/h3-5,15H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).