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tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate

CAS: 166398-33-0

Formula: C15H18N2O2

SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2)C#N

IUPAC: tert-butyl 6-cyano-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

InChI: InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3

Composition: C (69.74%), H (7.02%), N (10.84%), O (12.39%)

Molar Mass: 258.321

Atom Count: 37

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 258.136827828
Formal Charge 0
FSP3 0.47
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey AEGRRYPLKCPBBE-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 73.33
Topological Polar Surface Area 53.33
Polarizability 28.06
Ring Count 2
Rotatable Bond Count 2

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