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tert-butyl 4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

CAS: 1447764-87-5

Formula: C21H34BN3O4

SMILES: CC1=NC(=CC=C1B1OC(C)(C)C(C)(C)O1)N1CCN(CC1)C(=O)OC(C)(C)C

IUPAC: tert-butyl 4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

InChI: InChI=1S/C21H34BN3O4/c1-15-16(22-28-20(5,6)21(7,8)29-22)9-10-17(23-15)24-11-13-25(14-12-24)18(26)27-19(2,3)4/h9-10H,11-14H2,1-8H3

Composition: C (62.54%), H (8.50%), B (2.68%), N (10.42%), O (15.87%)

Molar Mass: 403.33

Atom Count: 63

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 403.264237
Formal Charge 0
FSP3 0.71
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 0
InChIKey QWZVRXWTKLDDTM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 108.64
Topological Polar Surface Area 64.13
Polarizability 43.76
Ring Count 3
Rotatable Bond Count 4

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