NP-MRD: Showing NP-Card for (1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate (NP0327821)

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Record Information

Version

1.0

Created at

2022-09-12 10:44:50 UTC

Updated at

2022-09-12 10:44:50 UTC

NP-MRD ID

NP0327821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate

Description

(1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate is found in Duboisia myoporoides.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122212442D          

 15 16  0  0  1  0            999 V2000
   -3.5972   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6568   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.0602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7466    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    1.5452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0865    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.8583    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  6  0  0  0
 10 15  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0327821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO2/c1-8(2)5-12(14)15-11-6-9-3-4-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t9-,10+,11+

> <INCHI_KEY>
SVSJZSVNPKBVSA-URLYPYJESA-N

> <FORMULA>
C12H21NO2

> <MOLECULAR_WEIGHT>
211.305

> <EXACT_MASS>
211.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.895771668893317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate

> <JCHEM_LOGP>
1.5237617463333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.01620622359492

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.22710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.715  -0.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.381   0.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.381   1.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.047  -0.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.714   0.301   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.714   1.841   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.380  -0.469   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.046   0.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.226  -0.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.698  -0.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.260   1.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.490   2.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.967   2.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.161   1.837   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.207   1.602   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₁NO₂

Average Mass

211.3050 Da

Monoisotopic Mass

211.15723 Da

IUPAC Name

(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate

Traditional Name

(1R,3S,5S)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2

InChI Identifier

InChI=1S/C12H21NO2/c1-8(2)5-12(14)15-11-6-9-3-4-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t9-,10+,11+

InChI Key

SVSJZSVNPKBVSA-URLYPYJESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Duboisia myoporoides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.52	ChemAxon
pKa (Strongest Basic)	11.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.23 m³·mol⁻¹	ChemAxon
Polarizability	23.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate (NP0327821)

MOL for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

3D MOL for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

3D SDF for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

3D-SDF for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

PDB for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

3D PDB for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

SMILES for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

INCHI for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

Structure for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)

3D Structure for NP0327821 ((1r,3s,5s)-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate)