3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid

C13H15NO4 — CID 117010335

IUPAC3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)O)OC2=O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-3-4-10(7-9(8)2)14-6-5-11(12(15)16)18-13(14)17/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)
InChIKeyBNCGQPPCWSTATH-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.10
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid

3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid (PubChem CID 117010335) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
PubChem CID117010335
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)O)OC2=O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-3-4-10(7-9(8)2)14-6-5-11(12(15)16)18-13(14)17/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)
InChIKeyBNCGQPPCWSTATH-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229691
3-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,1-dimethylurea
CID 110328047
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-ethylbutanamide
CID 110328010
6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
CID 117010789
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010516
(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124694739
3-(3-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 84735417
4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 124698156

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid (CID 117010335) is 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid is Cc1ccc(N2CCC(C(=O)O)OC2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
The InChIKey is BNCGQPPCWSTATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-3-4-10(7-9(8)2)14-6-5-11(12(15)16)18-13(14)17/h3-4,7,11H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid is sourced from PubChem (CID 117010335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).