3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid

C13H16O5 — CID 116930077

IUPAC3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(OC)c(CC2(C(=O)O)COC2)c1
InChIInChI=1S/C13H16O5/c1-16-10-3-4-11(17-2)9(5-10)6-13(12(14)15)7-18-8-13/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyFPLVJCQONNIZNK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.35
Rot. Bonds5

About 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid

3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930077) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
PubChem CID116930077
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(OC)c(CC2(C(=O)O)COC2)c1
InChIInChI=1S/C13H16O5/c1-16-10-3-4-11(17-2)9(5-10)6-13(12(14)15)7-18-8-13/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyFPLVJCQONNIZNK-UHFFFAOYSA-N
XLogP1.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2,5-dimethoxyphenyl)methyl]cyclopropyl]ethanone
CID 95450370
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688788
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
1-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82090827
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
1-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120690006

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid (CID 116930077) is 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid is COc1ccc(OC)c(CC2(C(=O)O)COC2)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid?
The InChIKey is FPLVJCQONNIZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-10-3-4-11(17-2)9(5-10)6-13(12(14)15)7-18-8-13/h3-5H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid?
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).