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tert-butyl 9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

tert-butyl 9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

CAS: 886364-23-4

Formula: C15H22N2O2

SMILES: CC1=C2NCCN(CC2=CC=C1)C(=O)OC(C)(C)C

IUPAC: tert-butyl 9-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

InChI: InChI=1S/C15H22N2O2/c1-11-6-5-7-12-10-17(9-8-16-13(11)12)14(18)19-15(2,3)4/h5-7,16H,8-10H2,1-4H3

Composition: C (68.67%), H (8.45%), N (10.68%), O (12.20%)

Molar Mass: 262.353

Atom Count: 41

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 262.168127956
Formal Charge 0
FSP3 0.53
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey KRENOWDAKOGMIJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 77.57
Topological Polar Surface Area 41.57
Polarizability 29.13
Ring Count 2
Rotatable Bond Count 2

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