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Boc-bipiperidine-ethynylbenzoic acid

CAT: 0013-GTR19231485Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231485Size:2 mg
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Description
This compound is a Boc-protected alkyl/ether linker used in the synthesis of PROTAC molecules like ARD-61. It serves as a critical component for constructing bifunctional degraders targeting proteins of interest in both cellular and biochemical research applications.
CAS Number
2308497-81-4
Field of Research
Pharmacology & Drug Discovery
Smiles
CC (C) (C) OC (=O) N1CCC (CC1) N1CCC (CC1) C#Cc1ccc (cc1) C (O) =O
Molecular Formula
C24H32N2O4
Molecular Weight
412.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Boc-bipiperidine-ethynylbenzoic acid
CAS Number2308497-81-4
PubChem CID154979697
IUPAC Name4-[2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]ethynyl]benzoic acid
Molecular FormulaC24H32N2O4
Molecular Weight412.5
XLogP1.6
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity662
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2CCC(CC2)C#CC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H32N2O4/c1-24(2,3)30-23(29)26-16-12-21(13-17-26)25-14-10-19(11-15-25)5-4-18-6-8-20(9-7-18)22(27)28/h6-9,19,21H,10-17H2,1-3H3,(H,27,28)
InChIKey
CKVUNMOAVOFHIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Boc-bipiperidine-ethynylbenzoic acid
CAS: 2308497-81-4
CID: 154979697
Formula: C24H32N2O4
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass412.23620751
Monoisotopic Mass412.23620751
Topological Polar Surface Area70.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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