1-(2-methylpiperidin-1-yl)ethyl acetate

ID: ALA2262089

PubChem CID: 76330275

Max Phase: Preclinical

Molecular Formula: C10H19NO2

Molecular Weight: 185.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC(C)N1CCCCC1C

Standard InChI:  InChI=1S/C10H19NO2/c1-8-6-4-5-7-11(8)9(2)13-10(3)12/h8-9H,4-7H2,1-3H3

Standard InChI Key:  BDAJYXDJJHOYSE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   29.5663  -24.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2808  -23.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9952  -24.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2808  -22.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9890  -24.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6993  -25.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163  -24.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4182  -24.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033  -23.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7011  -22.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5663  -22.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5663  -21.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8519  -22.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262089

   1-(2-Methylpiperidin-1-yl)ethyl acetate

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: 185.27

Molecular Weight (Monoisotopic): 185.1416

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.38

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.61

Np Likeness Score: -0.11

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature