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Showing NP-Card for Methyl 3-(4-methoxyphenyl)propanoate (NP0138477)

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Record Information
Version1.0
Created at2022-06-29 17:31:18 UTC
Updated at2022-06-29 17:31:18 UTC
NP-MRD IDNP0138477
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 3-(4-methoxyphenyl)propanoate
DescriptionMethyl 3-(4-methoxyphenyl)propanoate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Methyl 3-(4-methoxyphenyl)propanoate is found in Piper lolot. Methyl 3-(4-methoxyphenyl)propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)


  Mrv1533004171514202D          

 14 14  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
Download

3D MOL for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.6257    1.4464   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.3280   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.7903   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.7810   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.9966   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.0298    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.9777    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -1.1430   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.2046   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.9683    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    1.9046    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    1.7284   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.1615    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.2004    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    2.1737    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    1.1152   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    1.9645   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -2.2033   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -2.9066   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -2.0642    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.0145    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -2.0614   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.3547   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.5944   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    2.6128   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    0.8487   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    2.0819    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    0.3990    1.7912 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)


  Mrv1533004171514202D          

 14 14  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-4,6-7H,5,8H2,1-2H3

> <INCHI_KEY>
AKQLYAFBUYHFCK-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.23

> <EXACT_MASS>
194.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1954563472641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(4-methoxyphenyl)propanoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.0437855606666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.821967894345508

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
53.19890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(4-methoxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)

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PDB for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13    7                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)
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SMILES for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)
COC(=O)CCC1=CC=C(OC)C=C1
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INCHI for NP0138477 (Methyl 3-(4-methoxyphenyl)propanoate)
InChI=1S/C11H14O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-4,6-7H,5,8H2,1-2H3
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Synonyms
ValueSource
Methyl 3-(4-methoxyphenyl)propanoic acidGenerator
Chemical FormulaC11H14O3
Average Mass194.2300 Da
Monoisotopic Mass194.09429 Da
IUPAC Namemethyl 3-(4-methoxyphenyl)propanoate
Traditional Namemethyl 3-(4-methoxyphenyl)propanoate
CAS Registry Number15823-04-8
SMILES
COC(=O)CCC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C11H14O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-4,6-7H,5,8H2,1-2H3
InChI KeyAKQLYAFBUYHFCK-UHFFFAOYSA-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
Piper lolotLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.42ALOGPS
logP2.04ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability21.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 Compound300018  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available