S512-0981 Screening compound: 1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

S512-0981 Screening compound: 1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one
S512-0981 Screening compound: 1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S512-0981
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

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

S512-0981

Molecular Formula

C16H20FNO2 (C16 H20 FNO2)

Compound Name

1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

IUPAC name

1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

SMILES

O=C(Cc1cccc(F)c1)N(CC1)CC1OCC1CC1

InChI

InChI=1S/C16H20FNO2/c17-14-3-1-2-13(8-14)9-16(19)18-7-6-15(10-18)20-11-12-4-5-12/h1-3,8,12,15H,4-7,9-11H2/t15-/m1/s1

InChI Key

RQDKYEUZAFDKOI-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD31989003

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

277.34

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.538

Distribution Coefficient, logD

2.538

Water Solubility, LogSw

-2.53

Polar Surface Area

23.923

Acid Dissociation Constant (pKa)

17.82

Base Dissociation Constant (pKb)

-2.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

S512-0981 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S512-0981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S512-0981?
Check Price and Availability of S512-0981, 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 S512-0981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S512-0981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S512-0981
  • 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 S512-0981 available by request