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tert-butyl 4-{[1-(4-nitrophenyl)piperidin-4-yl]amino}piperidine-1-carboxylate

tert-butyl 4-{[1-(4-nitrophenyl)piperidin-4-yl]amino}piperidine-1-carboxylate

CAS: 2780972-41-8

Formula: C21H32N4O4

SMILES: CC(C)(C)OC(=O)N1CCC(CC1)NC1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O

IUPAC: tert-butyl 4-{[1-(4-nitrophenyl)piperidin-4-yl]amino}piperidine-1-carboxylate

InChI: InChI=1S/C21H32N4O4/c1-21(2,3)29-20(26)24-14-10-17(11-15-24)22-16-8-12-23(13-9-16)18-4-6-19(7-5-18)25(27)28/h4-7,16-17,22H,8-15H2,1-3H3

Composition: C (62.35%), H (7.97%), N (13.85%), O (15.82%)

Molar Mass: 404.511

Atom Count: 61

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 404.242355526
Formal Charge 0
FSP3 0.67
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey SPYUCGVZWBCDCR-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 112.11
Topological Polar Surface Area 87.95
Polarizability 42.94
Ring Count 3
Rotatable Bond Count 6

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Purity LeadTime CAS PacketSize UnitPrice
97% <2 Days 2780972-41-8 $227.70-$4,597.70$227.70$342.70$572.70$802.70$1,147.70$4,597.70
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