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Showing NP-Card for 4,5-Dihydro-3(2H)-isoxazolone (NP0085421)

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Record Information
Version2.0
Created at2022-04-29 05:57:20 UTC
Updated at2022-04-29 05:57:20 UTC
NP-MRD IDNP0085421
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,5-Dihydro-3(2H)-isoxazolone
Description3-Isoxazolidinone belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. 3-Isoxazolidinone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Isoxazolidinone has been detected, but not quantified in, pulses. 4,5-Dihydro-3(2H)-isoxazolone is found in Canavalia ensiformis . This could make 3-isoxazolidinone a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)


  Mrv0541 08271307332D          

  6  6  0  0  0  0            999 V2000
    0.0000    1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)

     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.7890    1.5875   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.6708   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    0.7207   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.6447    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.4483    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.6713    0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.7904   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    1.5475    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.4530    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.0596   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.0400    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  6 11  1  0
M  END
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3D SDF for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)


  Mrv0541 08271307332D          

  6  6  0  0  0  0            999 V2000
    0.0000    1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCON1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)

> <INCHI_KEY>
QXDOFVVNXBGLKK-UHFFFAOYSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.607220949027831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.7171675736666667

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.455380866118047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618021479813882

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
18.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-oxazolidin-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)

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PDB for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)
HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  O   UNK     0       0.000   2.272   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   0.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.246  -0.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.638   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.770  -1.638   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.246  -0.174   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)
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SMILES for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)
O=C1CCON1
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INCHI for NP0085421 (4,5-Dihydro-3(2H)-isoxazolone)
InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)
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Synonyms
ValueSource
3-IsoxazolidoneHMDB
Chemical FormulaC3H5NO2
Average Mass87.0773 Da
Monoisotopic Mass87.03203 Da
IUPAC Name1,2-oxazolidin-3-one
Traditional Name1,2-oxazolidin-3-one
CAS Registry NumberNot Available
SMILES
O=C1CCON1
InChI Identifier
InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)
InChI KeyQXDOFVVNXBGLKK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Canavalia ensiformisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzolidines  
Sub ClassOxazolidines  
Direct ParentOxazolidinones  
Alternative Parents
Substituents
  • Oxazolidinone
    • 

  • Isoxazolidine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.5ALOGPS
logP-0.72ChemAxon
logS0.93ALOGPS
pKa (Strongest Acidic)8.46ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.85 m³·mol⁻¹ChemAxon
Polarizability7.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039426  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019020  
KNApSAcK IDNot Available
Chemspider ID167255  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound192737  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available