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Showing NP-Card for methyl (2s)-3,3-dimethylaziridine-2-carboxylate (NP0155340)

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Record Information
Version2.0
Created at2022-09-02 12:23:00 UTC
Updated at2022-09-02 12:23:00 UTC
NP-MRD IDNP0155340
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2s)-3,3-dimethylaziridine-2-carboxylate
DescriptionZINC38233856 belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. methyl (2s)-3,3-dimethylaziridine-2-carboxylate is found in Pleurocybella porrigens. Based on a literature review very few articles have been published on ZINC38233856.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)


  Mrv1652309022214232D          

  9  9  0  0  1  0            999 V2000
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.5646    0.0000 C   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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6141   -0.4135   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.8914    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.0711    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.1693    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -0.6500    0.4943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8615   -0.0321    1.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.0151    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    1.3947   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -0.8420    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.2831   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    0.1025    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -1.3005   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -1.7666    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.8565    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.7767   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.0957    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    1.4915   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.3962    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9833   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.8384    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)


  Mrv1652309022214232D          

  9  9  0  0  1  0            999 V2000
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.5646    0.0000 C   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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1NC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-6(2)4(7-6)5(8)9-3/h4,7H,1-3H3/t4-/m1/s1

> <INCHI_KEY>
JSTBTMPTTAFOSB-SCSAIBSYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.610518845567274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-3,3-dimethylaziridine-2-carboxylate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.1685819299999999

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4442590202617924

> <JCHEM_POLAR_SURFACE_AREA>
48.24

> <JCHEM_REFRACTIVITY>
32.3804

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-3,3-dimethylaziridine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)

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PDB for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.548  -1.985   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.882   0.325   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.325   0.325   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.439   2.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.328   2.921   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5    7                                                       
CONECT    7    6    5    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)
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SMILES for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)
COC(=O)[C@H]1NC1(C)C
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INCHI for NP0155340 (methyl (2s)-3,3-dimethylaziridine-2-carboxylate)
InChI=1S/C6H11NO2/c1-6(2)4(7-6)5(8)9-3/h4,7H,1-3H3/t4-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H11NO2
Average Mass129.1590 Da
Monoisotopic Mass129.07898 Da
IUPAC Namemethyl (2S)-3,3-dimethylaziridine-2-carboxylate
Traditional Namemethyl (2S)-3,3-dimethylaziridine-2-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@H]1NC1(C)C
InChI Identifier
InChI=1S/C6H11NO2/c1-6(2)4(7-6)5(8)9-3/h4,7H,1-3H3/t4-/m1/s1
InChI KeyJSTBTMPTTAFOSB-SCSAIBSYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pleurocybella porrigensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acid esters  
Alternative Parents
Substituents
  • Alpha-amino acid ester
    • 

  • Aziridinecarboxylic acid
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Aziridine
    • 

  • Secondary aliphatic amine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • 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
logP0.25ALOGPS
logP0.17ChemAxon
logS0.36ALOGPS
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.38 m³·mol⁻¹ChemAxon
Polarizability13.61 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 Compound53236056  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]