8013-0450 Screening compound: 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]-2-pyrrolidinecarboxylic acid

8013-0450 Screening compound: 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]-2-pyrrolidinecarboxylic acid
8013-0450 Screening compound: 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]-2-pyrrolidinecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0450
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]-2-pyrrolidinecarboxylic acid

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

8013-0450

Molecular Formula

C16H18N2O5 (C16 H18 N2 O5)

Compound Name

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetyl]-2-pyrrolidinecarboxylic acid

IUPAC name

1-(2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}acetyl)pyrrolidine-2-carboxylic acid

SMILES

OC(C(CCC1)N1C(CN(C(C1C2C3C=CC1C3)=O)C2=O)=O)=O

InChI

InChI=1S/C16H18N2O5/c19-11(17-5-1-2-10(17)16(22)23)7-18-14(20)12-8-3-4-9(6-8)13(12)15(18)21/h3-4,8-10,12-13H,1-2,5-7H2,(H,22,23)

InChI Key

RAPHDROTCZRLOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03040903

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-1.352

Distribution Coefficient, logD

-5.096

Water Solubility, LogSw

-0.39

Polar Surface Area

75.197

Acid Dissociation Constant (pKa)

3.66

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

62.50

8013-0450 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-0450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0450?
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What is the minimum amount of 8013-0450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0450
  • 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 8013-0450 available by request