Y031-1976 Screening compound: ethyl 2-(1-cyclohexyl-5-oxopyrrolidine-3-amido)benzoate

Y031-1976 Screening compound: ethyl 2-(1-cyclohexyl-5-oxopyrrolidine-3-amido)benzoate
Y031-1976 Screening compound: ethyl 2-(1-cyclohexyl-5-oxopyrrolidine-3-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-1976
ethyl 2-(1-cyclohexyl-5-oxopyrrolidine-3-amido)benzoate

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

Y031-1976

Molecular Formula

C20H26N2O4 (C20 H26 N2 O4)

Compound Name

ethyl 2-(1-cyclohexyl-5-oxopyrrolidine-3-amido)benzoate

IUPAC name

ethyl 2-(1-cyclohexyl-5-oxopyrrolidine-3-amido)benzoate

SMILES

CCOC(c(cccc1)c1NC(C(C1)CN(C2CCCCC2)C1=O)=O)=O

InChI

InChI=1S/C20H26N2O4/c1-2-26-20(25)16-10-6-7-11-17(16)21-19(24)14-12-18(23)22(13-14)15-8-4-3-5-9-15/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3,(H,21,24)/t14-/m1/s1

InChI Key

IUEHFRBSHWMOBQ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD07067762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.073

Distribution Coefficient, logD

2.980

Water Solubility, LogSw

-3.32

Polar Surface Area

59.968

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

Y031-1976 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with Y031-1976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-1976?
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What is the minimum amount of Y031-1976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-1976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-1976
  • 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 Y031-1976 available by request