Np mrd loader

Showing NP-Card for (3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one (NP0300417)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-10 12:48:14 UTC
Updated at2022-09-10 12:48:14 UTC
NP-MRD IDNP0300417
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one
Description(3R,6R)-3,6-dihydroxy-1-methylpiperidin-2-one belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. Based on a literature review very few articles have been published on (3R,6R)-3,6-dihydroxy-1-methylpiperidin-2-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)


  Mrv1652309102214482D          

 10 10  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
M  END
Download

3D MOL for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)

Download
3D SDF for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)

  Mrv1652309102214482D          

 10 10  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0300417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H](O)CC[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-7-5(9)3-2-4(8)6(7)10/h4-5,8-9H,2-3H2,1H3/t4-,5-/m1/s1

> <INCHI_KEY>
PMKUPUASUWCTRD-RFZPGFLSSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.158

> <EXACT_MASS>
145.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.0264394617547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R)-3,6-dihydroxy-1-methylpiperidin-2-one

> <JCHEM_LOGP>
-1.3753558959999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.673926029573252

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.995286797507223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4532910649152893

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
34.388099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R)-3,6-dihydroxy-1-methylpiperidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)
Download
PDB for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)
Download
SMILES for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)
CN1[C@H](O)CC[C@@H](O)C1=O
Download
INCHI for NP0300417 ((3r,6r)-3,6-dihydroxy-1-methylpiperidin-2-one)
InChI=1S/C6H11NO3/c1-7-5(9)3-2-4(8)6(7)10/h4-5,8-9H,2-3H2,1H3/t4-,5-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC6H11NO3
Average Mass145.1580 Da
Monoisotopic Mass145.07389 Da
IUPAC Name(3R,6R)-3,6-dihydroxy-1-methylpiperidin-2-one
Traditional Name(3R,6R)-3,6-dihydroxy-1-methylpiperidin-2-one
CAS Registry NumberNot Available
SMILES
CN1[C@H](O)CC[C@@H](O)C1=O
InChI Identifier
InChI=1S/C6H11NO3/c1-7-5(9)3-2-4(8)6(7)10/h4-5,8-9H,2-3H2,1H3/t4-,5-/m1/s1
InChI KeyPMKUPUASUWCTRD-RFZPGFLSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPiperidines  
Sub ClassPiperidinones  
Direct ParentPiperidinones  
Alternative Parents
Substituents
  • Delta-lactam
    • 

  • Piperidinone
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary alcohol
    • 

  • Alkanolamine
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • 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-1.4ChemAxon
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.39 m³·mol⁻¹ChemAxon
Polarizability14.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162853815  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]