5821-0114 Screening compound: 1-(pyrrolidin-1-yl)propan-2-yl 3,5-di-tert-butylbenzoate

5821-0114 Screening compound: 1-(pyrrolidin-1-yl)propan-2-yl 3,5-di-tert-butylbenzoate
5821-0114 Screening compound: 1-(pyrrolidin-1-yl)propan-2-yl 3,5-di-tert-butylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5821-0114
1-(pyrrolidin-1-yl)propan-2-yl 3,5-di-tert-butylbenzoate

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

5821-0114

Molecular Formula

C22H35NO2 (C22 H35 NO2)

Compound Name

1-(pyrrolidin-1-yl)propan-2-yl 3,5-di-tert-butylbenzoate

IUPAC name

1-(pyrrolidin-1-yl)propan-2-yl 35-di-tert-butylbenzoate

SMILES

CC(CN1CCCC1)OC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=O

InChI

InChI=1S/C22H35NO2/c1-16(15-23-10-8-9-11-23)25-20(24)17-12-18(21(2,3)4)14-19(13-17)22(5,6)7/h12-14,16H,8-11,15H2,1-7H3/t16-/m0/s1

InChI Key

YVDOBJABOBRJAQ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03828180

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

345.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.012

Distribution Coefficient, logD

4.739

Water Solubility, LogSw

-5.30

Polar Surface Area

24.653

Acid Dissociation Constant (pKa)

27.96

Base Dissociation Constant (pKb)

8.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.20

5821-0114 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5821-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5821-0114?
Check Price and Availability of 5821-0114, 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 5821-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5821-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5821-0114
  • 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 5821-0114 available by request