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Compound 1251015-03-8

CAT: 0931-TPL0227-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0227-01Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1251015-03-8
Purity
0.9946
Bioactivity
Compound 1251015-03-8, with CAS No. 1251015-03-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 1251015-03-8 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.
Smiles
[H][C@]12CCN(C[C@@]1([H])c1cc(F)ccc1N2)C(=O)OC(C)(C)C
Molecular Formula
C16H21FN2O2
Molecular Weight
292.354
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tert-Butyl (4aS,9bR)-8-fluoro-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CAS Number1251015-03-8
PubChem CID71305584
IUPAC Nametert-butyl (4aS,9bR)-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
Molecular FormulaC16H21FN2O2
Molecular Weight292.35
XLogP2.9
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity410
SMILES
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)C3=C(N2)C=CC(=C3)F
InChI
InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-7-6-14-12(9-19)11-8-10(17)4-5-13(11)18-14/h4-5,8,12,14,18H,6-7,9H2,1-3H3/t12-,14-/m0/s1
InChIKey
HBXJRJXMRBLFIQ-JSGCOSHPSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl (4aS,9bR)-8-fluoro-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CAS: 1251015-03-8
CID: 71305584
Formula: C16H21FN2O2
MW: 292.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight292.35
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass292.15870608
Monoisotopic Mass292.15870608
Topological Polar Surface Area41.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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