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benzyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

benzyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

CAS: 1311254-86-0

Formula: C14H20N2O2

SMILES: C[C@H]1CN(CCCN1)C(=O)OCC1=CC=CC=C1

IUPAC: benzyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

InChI: InChI=1S/C14H20N2O2/c1-12-10-16(9-5-8-15-12)14(17)18-11-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-11H2,1H3/t12-/m0/s1

Composition: C (67.72%), H (8.12%), N (11.28%), O (12.89%)

Molar Mass: 248.326

Atom Count: 38

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 248.152477892
Formal Charge 0
FSP3 0.5
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey JOINYCKVHXRGDV-LBPRGKRZSA-N
Lipinski's Rule of Five 1
Molar Refractivity 70.54
Topological Polar Surface Area 41.57
Polarizability 27.75
Ring Count 2
Rotatable Bond Count 3

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