3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

C12H13NO4 — CID 83850738

IUPAC3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)COC2=O)cc1
InChIInChI=1S/C12H13NO4/c1-8-2-4-10(5-3-8)13-6-9(11(14)15)7-17-12(13)16/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyARMKFAOIQVVWLH-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.65
Rot. Bonds2

About 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 83850738) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID83850738
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)COC2=O)cc1
InChIInChI=1S/C12H13NO4/c1-8-2-4-10(5-3-8)13-6-9(11(14)15)7-17-12(13)16/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyARMKFAOIQVVWLH-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010301
3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010264
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
3-(2,6-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010267
5-(hydroxymethyl)-3-(4-methylphenyl)-1,3-oxazinan-2-one
CID 117011525
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
CID 83847070
(5S)-5-(bromomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 95564147
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 83850738) is 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is Cc1ccc(N2CC(C(=O)O)COC2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is ARMKFAOIQVVWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-2-4-10(5-3-8)13-6-9(11(14)15)7-17-12(13)16/h2-5,9H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 83850738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).