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

C15H21NO3 — CID 116912879

IUPAC3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
SMILESCc1ccc(C)c(C(N(C)C)C2(C(=O)O)COC2)c1
InChIInChI=1S/C15H21NO3/c1-10-5-6-11(2)12(7-10)13(16(3)4)15(14(17)18)8-19-9-15/h5-7,13H,8-9H2,1-4H3,(H,17,18)
InChIKeyQYBRJKJAYVBBIY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.01
Rot. Bonds4

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

3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid (PubChem CID 116912879) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
PubChem CID116912879
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
SMILESCc1ccc(C)c(C(N(C)C)C2(C(=O)O)COC2)c1
InChIInChI=1S/C15H21NO3/c1-10-5-6-11(2)12(7-10)13(16(3)4)15(14(17)18)8-19-9-15/h5-7,13H,8-9H2,1-4H3,(H,17,18)
InChIKeyQYBRJKJAYVBBIY-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943053
1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958928
3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959346
3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959372
[3-[dimethylamino-(2-methoxy-5-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116912962
3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116944657
dimethylamino-(2,5-dimethylphenyl)methanol
CID 116909513
2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
CID 116913158
1-[(2,5-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181848
2-[1-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060736
1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116912095
3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
CID 116912834

Frequently Asked Questions

What is the IUPAC name of 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid (CID 116912879) is 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid is Cc1ccc(C)c(C(N(C)C)C2(C(=O)O)COC2)c1.
What is the InChIKey of 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid?
The InChIKey is QYBRJKJAYVBBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-5-6-11(2)12(7-10)13(16(3)4)15(14(17)18)8-19-9-15/h5-7,13H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid?
3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116912879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).