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1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate

1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate

CAS: 225517-81-7

Formula: C14H18N2O4

SMILES: COC(=O)[C@@H]1CN(CCN1)C(=O)OCC1=CC=CC=C1

IUPAC: 1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate

InChI: InChI=1S/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-/m0/s1

Composition: C (60.42%), H (6.52%), N (10.07%), O (22.99%)

Molar Mass: 278.308

Atom Count: 38

Heavy Atom Count: 20

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 278.126657068
Formal Charge 0
FSP3 0.43
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey FYKXWBBQYZXPFB-LBPRGKRZSA-N
Lipinski's Rule of Five 1
Molar Refractivity 71.85
Topological Polar Surface Area 67.87
Polarizability 28.55
Ring Count 2
Rotatable Bond Count 5

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