3-benzyl 7-tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

3-benzyl 7-tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

CAS: 1823424-25-4

Formula: C20H26F2N2O4

SMILES: CC(C)(C)OC(=O)N1CC2CN(CC(C1)C2(F)F)C(=O)OCC1=CC=CC=C1

IUPAC: 3-benzyl 7-tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

InChI: InChI=1/C20H26F2N2O4/c1-19(2,3)28-18(26)24-11-15-9-23(10-16(12-24)20(15,21)22)17(25)27-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3

Composition: C (60.60%), H (6.61%), F (9.58%), N (7.07%), O (16.14%)

Molar Mass: 396.435

Atom Count: 54

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	396.186063651
Formal Charge	0
FSP3	0.6
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	PIFOPINFRFMDTD-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	98.06
Topological Polar Surface Area	59.08
Polarizability	37.99
Ring Count	3
Rotatable Bond Count	5

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