S512-0655 Screening compound: 3-(benzyloxy)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine

S512-0655 Screening compound: 3-(benzyloxy)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine
S512-0655 Screening compound: 3-(benzyloxy)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S512-0655
3-(benzyloxy)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S512-0655

Molecular Formula

C22H25NO3 (C22 H25 NO3)

Compound Name

3-(benzyloxy)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine

IUPAC name

3-(benzyloxy)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine

SMILES

COc1ccc(C2(CC2)C(N(CC2)CC2OCc2ccccc2)=O)cc1

InChI

InChI=1S/C22H25NO3/c1-25-19-9-7-18(8-10-19)22(12-13-22)21(24)23-14-11-20(15-23)26-16-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3/t20-/m1/s1

InChI Key

MTUFRVDOJAILKY-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD31987415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.224

Distribution Coefficient, logD

3.224

Water Solubility, LogSw

-3.23

Polar Surface Area

31.723

Acid Dissociation Constant (pKa)

21.04

Base Dissociation Constant (pKb)

-1.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.91

S512-0655 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S512-0655 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S512-0655?
Check Price and Availability of S512-0655, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S512-0655 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S512-0655
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S512-0655
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S512-0655 available by request