R095-0002 Screening compound: ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate

R095-0002 Screening compound: ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate
R095-0002 Screening compound: ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound R095-0002
ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate

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

R095-0002

Molecular Formula

C11H17NO4 (C11 H17 NO4)

Compound Name

ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate

IUPAC name

ethyl 1-tert-butyl-45-dioxopyrrolidine-3-carboxylate

SMILES

CCOC(C(CN(C(C)(C)C)C1=O)C1=O)=O

InChI

InChI=1S/C11H17NO4/c1-5-16-10(15)7-6-12(11(2,3)4)9(14)8(7)13/h7H,5-6H2,1-4H3/t7-/m0/s1

InChI Key

AYSLVAUISXMURP-ZETCQYMHSA-N

MDL Number (MFCD)

MFCD00027390

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

227.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.768

Distribution Coefficient, logD

0.768

Water Solubility, LogSw

-0.48

Polar Surface Area

51.578

Acid Dissociation Constant (pKa)

12.11

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

72.70

R095-0002 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Dark Chemical Matter Library (18430 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Proteases
  • Kinases
Structure:
  • Pool

References: we are preparing a list of scientific research reports with R095-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R095-0002?
Check Price and Availability of R095-0002, 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 R095-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R095-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R095-0002
  • 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 R095-0002 available by request