2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid

C13H12N2O4 — CID 117011291

IUPAC2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
SMILESN#Cc1cccc(N2C(=O)OCCC2CC(=O)O)c1
InChIInChI=1S/C13H12N2O4/c14-8-9-2-1-3-10(6-9)15-11(7-12(16)17)4-5-19-13(15)18/h1-3,6,11H,4-5,7H2,(H,16,17)
InChIKeyZIALOCJOPQMZOF-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.75
Rot. Bonds3

About 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid

2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid (PubChem CID 117011291) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
PubChem CID117011291
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
SMILESN#Cc1cccc(N2C(=O)OCCC2CC(=O)O)c1
InChIInChI=1S/C13H12N2O4/c14-8-9-2-1-3-10(6-9)15-11(7-12(16)17)4-5-19-13(15)18/h1-3,6,11H,4-5,7H2,(H,16,17)
InChIKeyZIALOCJOPQMZOF-UHFFFAOYSA-N
XLogP1.75
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
CID 79686638
3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile
CID 117010650
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
2-(3-ethyl-2-oxo-1,3-oxazinan-4-yl)acetic acid
CID 117011235
2-oxo-3-phenyl-1,3-oxazinane-4-carboxylic acid
CID 83849659
2-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011250
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
The IUPAC name of 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid (CID 117011291) is 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
The canonical SMILES for 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid is N#Cc1cccc(N2C(=O)OCCC2CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
The InChIKey is ZIALOCJOPQMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c14-8-9-2-1-3-10(6-9)15-11(7-12(16)17)4-5-19-13(15)18/h1-3,6,11H,4-5,7H2,(H,16,17).
What are the key properties of 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid is sourced from PubChem (CID 117011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).