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

C14H19NO4 — CID 115248353

IUPAC3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(N(C)CC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C14H19NO4/c1-10-6-11(4-5-12(10)18-3)15(2)7-14(13(16)17)8-19-9-14/h4-6H,7-9H2,1-3H3,(H,16,17)
InChIKeyQRKDXVOFJWBTRO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.54
Rot. Bonds5

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

3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248353) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
PubChem CID115248353
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(N(C)CC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C14H19NO4/c1-10-6-11(4-5-12(10)18-3)15(2)7-14(13(16)17)8-19-9-14/h4-6H,7-9H2,1-3H3,(H,16,17)
InChIKeyQRKDXVOFJWBTRO-UHFFFAOYSA-N
XLogP1.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
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)methyl]oxetane-3-carboxylic acid
CID 116930073
3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248373
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248882
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248282
3-[(N,3,5-trimethylanilino)methyl]oxolane-3-carboxylic acid
CID 62270868
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077
(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
3-(4-methoxy-N,3-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135188
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246442

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid (CID 115248353) is 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid is COc1ccc(N(C)CC2(C(=O)O)COC2)cc1C.
What is the InChIKey of 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid?
The InChIKey is QRKDXVOFJWBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-6-11(4-5-12(10)18-3)15(2)7-14(13(16)17)8-19-9-14/h4-6H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid?
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).