5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid

C15H21NO3 — CID 55082932

IUPAC5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
SMILESCc1ccc(N2CC(C)OC(C)(C)C2)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-10-5-6-13(12(7-10)14(17)18)16-8-11(2)19-15(3,4)9-16/h5-7,11H,8-9H2,1-4H3,(H,17,18)
InChIKeyQDCJNVZDKZPVSK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds2

About 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid

5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid (PubChem CID 55082932) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
PubChem CID55082932
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
SMILESCc1ccc(N2CC(C)OC(C)(C)C2)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-10-5-6-13(12(7-10)14(17)18)16-8-11(2)19-15(3,4)9-16/h5-7,11H,8-9H2,1-4H3,(H,17,18)
InChIKeyQDCJNVZDKZPVSK-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-Methoxyacetate)-N-(2-carboxy-6-methylphenyl)-alanine (Mixture of Diastereomers)
CID 117065479
2-(Dimethylamino)benzoic acid
CID 69118
2-(4-Methylpiperazin-1-yl)benzoic acid
CID 1120459
2-Carboxyphenyliminodiacetic acid
CID 459325
3-(4-Hydroxypiperidin-1-yl)-6-methylphthalic acid
CID 118715561
4-(Morpholin-4-yl)benzoic acid
CID 345278
2-(Piperidin-1-yl)benzoic acid
CID 737325
2-(Morpholin-4-yl)benzoic acid
CID 2776561
3-(Morpholin-4-yl)benzoic acid
CID 2795549
2-(2-Oxo-1-piperidinyl)benzoic acid
CID 11665705
2-(2-Morpholin-4-yl-acetylamino)-benzoic acid
CID 1113519
2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736169

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid?
The IUPAC name of 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid (CID 55082932) is 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid?
The canonical SMILES for 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid is Cc1ccc(N2CC(C)OC(C)(C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid?
The InChIKey is QDCJNVZDKZPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-5-6-13(12(7-10)14(17)18)16-8-11(2)19-15(3,4)9-16/h5-7,11H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid?
5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid is sourced from PubChem (CID 55082932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).