Methyl(1S,3S)-2,2-dimethyl-3-[(E)-2-(4-nitrophenyl)vinyl]cyclopropane-1-carboxylate

ID: ALA2289745

Chembl Id: CHEMBL2289745

PubChem CID: 76323967

Max Phase: Preclinical

Molecular Formula: C15H17NO4

Molecular Weight: 275.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1(C)C

Standard InChI:  InChI=1S/C15H17NO4/c1-15(2)12(13(15)14(17)20-3)9-6-10-4-7-11(8-5-10)16(18)19/h4-9,12-13H,1-3H3/b9-6+/t12-,13+/m0/s1

Standard InChI Key:  DQPAPFOAUVUXTR-YSDIBMRGSA-N

Alternative Forms

1. Parent:

   

   ALA2289745

   methyl (1S,3S)-2,2-dimethyl-3-[(E)-2-(4-nitrophenyl)ethenyl]cyclopropane-1-carboxylate

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: 275.30

Molecular Weight (Monoisotopic): 275.1158

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 69.44

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: 0.35

References

1. Silvério FO, de Alvarenga ES, Moreno SC, Picanço MC..  (2009)  Synthesis and insecticidal activity of new pyrethroids.,  65  (8): [PMID:19418526] [10.1002/ps.1771]

Source

Source(1):

• Scientific Literature