3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

C13H15NO4 — CID 117010264

IUPAC3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCc1ccc(C)c(N2CC(C(=O)O)COC2=O)c1
InChIInChI=1S/C13H15NO4/c1-8-3-4-9(2)11(5-8)14-6-10(12(15)16)7-18-13(14)17/h3-5,10H,6-7H2,1-2H3,(H,15,16)
InChIKeyPOPQONRCXJRWBS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.96
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010264) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010264
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCc1ccc(C)c(N2CC(C(=O)O)COC2=O)c1
InChIInChI=1S/C13H15NO4/c1-8-3-4-9(2)11(5-8)14-6-10(12(15)16)7-18-13(14)17/h3-5,10H,6-7H2,1-2H3,(H,15,16)
InChIKeyPOPQONRCXJRWBS-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738
5-(aminomethyl)-3-(2,5-dimethylphenyl)-1,3-oxazinan-2-one
CID 117002233
3-(2,6-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010267
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010282
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010286
(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 94830850
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 54792505
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010301
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010264) is 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is Cc1ccc(C)c(N2CC(C(=O)O)COC2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is POPQONRCXJRWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-3-4-9(2)11(5-8)14-6-10(12(15)16)7-18-13(14)17/h3-5,10H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 117010264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).