2-Carboxy-4-hydroxy-1,1-dimethyl-pyrrolidinium chloride

ID: ALA171491

Cas Number: 101198-81-6

PubChem CID: 13992269

Max Phase: Preclinical

Molecular Formula: C7H14ClNO3

Molecular Weight: 160.19

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H13NO3.ClH/c1-8(2)4-5(9)3-6(8)7(10)11;/h5-6,9H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1

Standard InChI Key:  GGQVAWGGOKAHNP-IBTYICNHSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.6917   -5.6292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -5.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -5.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -6.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -4.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  3  4  1  1
  5  2  1  0
  6  3  1  0
  7  5  1  0
  8  4  2  0
  9  2  1  0
 10  2  1  0
 11  4  1  0
  7 12  1  6
  7  6  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: 160.19

Molecular Weight (Monoisotopic): 160.0968

AlogP: -0.72

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.06

CX Basic pKa: ┄

CX LogP: -5.02

CX LogD: -4.25

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.50

Np Likeness Score: 2.30

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