4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid

C14H19NO5 — CID 66265714

IUPAC4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCOc1ccc(O)c(CN(C)C2COCC2C(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-15(12-8-20-7-11(12)14(17)18)6-9-5-10(19-2)3-4-13(9)16/h3-5,11-12,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyVETJGRXWAXIMAE-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.93
Rot. Bonds5

About 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66265714) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66265714
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCOc1ccc(O)c(CN(C)C2COCC2C(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-15(12-8-20-7-11(12)14(17)18)6-9-5-10(19-2)3-4-13(9)16/h3-5,11-12,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyVETJGRXWAXIMAE-UHFFFAOYSA-N
XLogP0.93
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
CID 66266684
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
4-[ethyl-(4-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66245647
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[methyl(1,3-thiazol-5-ylmethyl)amino]oxolane-3-carboxylic acid
CID 112641436
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66265714) is 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid is COc1ccc(O)c(CN(C)C2COCC2C(=O)O)c1.
What is the InChIKey of 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is VETJGRXWAXIMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-15(12-8-20-7-11(12)14(17)18)6-9-5-10(19-2)3-4-13(9)16/h3-5,11-12,16H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66265714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).