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Compound Fr13870

CAT: 0013-GTR19269995-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269995-02Size:5 mg
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Description
Compound Fr13870, with CAS No. 73286-70-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13870 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
73286-70-1
Smiles
CC (C) (C) OC (=O) N1CC=CC1
Molecular Formula
C9H15NO2
Molecular Weight
169.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate

N-BOC-3-Pyrroline is a pyrroline and a carboxylic acid.

CAS Number73286-70-1
PubChem CID5148195
IUPAC Nametert-butyl 2,5-dihydropyrrole-1-carboxylate
Molecular FormulaC9H15NO2
Molecular Weight169.22
XLogP1.3
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity195
SMILES
CC(C)(C)OC(=O)N1CC=CC1
InChI
InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChIKey
YEBDZDMYLQHGGZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
CAS: 73286-70-1
CID: 5148195
Formula: C9H15NO2
MW: 169.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.22
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass169.110278721
Monoisotopic Mass169.110278721
Topological Polar Surface Area29.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity195
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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