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

C13H16O4 — CID 116930073

IUPAC3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C13H16O4/c1-9-5-10(3-4-11(9)16-2)6-13(12(14)15)7-17-8-13/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeySPOYJXGXRLTXRX-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.65
Rot. Bonds4

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

3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930073) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
PubChem CID116930073
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C13H16O4/c1-9-5-10(3-4-11(9)16-2)6-13(12(14)15)7-17-8-13/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeySPOYJXGXRLTXRX-UHFFFAOYSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248282
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
CID 55132767
1-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82090827
3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930146
3-[(4-propan-2-yloxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930111
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930141
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
3-(pyridin-4-ylmethyl)oxetane-3-carboxylic acid
CID 116930166

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid (CID 116930073) is 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid is COc1ccc(CC2(C(=O)O)COC2)cc1C.
What is the InChIKey of 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid?
The InChIKey is SPOYJXGXRLTXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-5-10(3-4-11(9)16-2)6-13(12(14)15)7-17-8-13/h3-5H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid?
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).