3-Carboxy-1,1-dimethyl-piperidinium chloride

ID: ALA352658

Cas Number: 62581-21-9

PubChem CID: 44382203

Max Phase: Preclinical

Molecular Formula: C8H16ClNO2

Molecular Weight: 158.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1(C)CCCC(C(=O)O)C1.[Cl-]

Standard InChI:  InChI=1S/C8H15NO2.ClH/c1-9(2)5-3-4-7(6-9)8(10)11;/h7H,3-6H2,1-2H3;1H

Standard InChI Key:  LXZKZZTXUVBBMN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7417   -9.4917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -9.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -8.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -6.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -9.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667  -10.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  4  3  1  0
  5  2  1  0
  6  4  2  0
  7  4  1  0
  8  2  1  0
  9  2  1  0
 10  2  1  0
 11 12  1  0
 12  8  1  0
  3 11  1  0
M  CHG  2   1  -1   2   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 158.22

Molecular Weight (Monoisotopic): 158.1176

AlogP: 0.56

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.21

CX Basic pKa: ┄

CX LogP: -3.74

CX LogD: -2.97

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 0.74

References

1. Woster PM, Murray WJ..  (1986)  Synthesis and biological evaluation of cyclic analogues of 1-carnitine as potential agents in the treatment of myocardial ischemia.,  29  (5): [PMID:3084787] [10.1021/jm00155a045]

Source

Source(1):

• Scientific Literature