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Compound FL0078

CAT: 0013-GTR19269701-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269701-01Size:1 mg
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Description
Compound FL0078, with CAS No. 186203-81-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound FL0078 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
186203-81-6
Purity
98.89% (May vary between batches)
Smiles
CC (C) (C) OC (=O) N1CC2CCCNC2C1
Molecular Formula
C12H22N2O2
Molecular Weight
226.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

tert-Butyl hexahydro-1H-pyrrolo[3,4-b]pyridine-6(2H)-carboxylate
CAS Number186203-81-6
PubChem CID68729079
IUPAC Nametert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
Molecular FormulaC12H22N2O2
Molecular Weight226.32
XLogP1.3
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity273
SMILES
CC(C)(C)OC(=O)N1CC2CCCNC2C1
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3
InChIKey
LPNOEYLQBVUWGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl hexahydro-1H-pyrrolo[3,4-b]pyridine-6(2H)-carboxylate
CAS: 186203-81-6
CID: 68729079
Formula: C12H22N2O2
MW: 226.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.32
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass226.168127949
Monoisotopic Mass226.168127949
Topological Polar Surface Area41.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity273
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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