3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid

C15H21NO3 — CID 115248425

IUPAC3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
SMILESCc1cc(C)c(CNCC2(C(=O)O)COC2)c(C)c1
InChIInChI=1S/C15H21NO3/c1-10-4-11(2)13(12(3)5-10)6-16-7-15(14(17)18)8-19-9-15/h4-5,16H,6-9H2,1-3H3,(H,17,18)
InChIKeyLVPCJVTZOXRFEG-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.80
Rot. Bonds5

About 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid

3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248425) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
PubChem CID115248425
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
SMILESCc1cc(C)c(CNCC2(C(=O)O)COC2)c(C)c1
InChIInChI=1S/C15H21NO3/c1-10-4-11(2)13(12(3)5-10)6-16-7-15(14(17)18)8-19-9-15/h4-5,16H,6-9H2,1-3H3,(H,17,18)
InChIKeyLVPCJVTZOXRFEG-UHFFFAOYSA-N
XLogP1.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242913
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
3-[(2,4,6-trimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62739415
4-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxan-4-ol
CID 78928966
methyl 3-[(2,4,6-trimethylphenyl)methyl]oxetane-3-carboxylate
CID 116930223
3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
[3-[[(2-methoxy-4,6-dimethylphenyl)methylamino]methyl]oxetan-3-yl]methanol
CID 115248984
2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248431
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid (CID 115248425) is 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid is Cc1cc(C)c(CNCC2(C(=O)O)COC2)c(C)c1.
What is the InChIKey of 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The InChIKey is LVPCJVTZOXRFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-4-11(2)13(12(3)5-10)6-16-7-15(14(17)18)8-19-9-15/h4-5,16H,6-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid?
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).