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

C12H13NO5 — CID 117010286

IUPAC3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)COC2=O)cc1
InChIInChI=1S/C12H13NO5/c1-17-10-4-2-9(3-5-10)13-6-8(11(14)15)7-18-12(13)16/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyKFHPXDMIFRFBIK-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.35
Rot. Bonds3

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

3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010286) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010286
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)COC2=O)cc1
InChIInChI=1S/C12H13NO5/c1-17-10-4-2-9(3-5-10)13-6-8(11(14)15)7-18-12(13)16/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyKFHPXDMIFRFBIK-UHFFFAOYSA-N
XLogP1.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010282
3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010301
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010264
4-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229943
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010286) is 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is COc1ccc(N2CC(C(=O)O)COC2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is KFHPXDMIFRFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-4-2-9(3-5-10)13-6-8(11(14)15)7-18-12(13)16/h2-5,8H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 117010286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).