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tert-butyl 4-(chloromethyl)-4-cyanopiperidine-1-carboxylate

tert-butyl 4-(chloromethyl)-4-cyanopiperidine-1-carboxylate

CAS: 117032-81-2

Formula: C12H19ClN2O2

SMILES: CC(C)(C)OC(=O)N1CCC(CCl)(CC1)C#N

IUPAC: tert-butyl 4-(chloromethyl)-4-cyanopiperidine-1-carboxylate

InChI: InChI=1S/C12H19ClN2O2/c1-11(2,3)17-10(16)15-6-4-12(8-13,9-14)5-7-15/h4-8H2,1-3H3

Composition: C (55.70%), H (7.40%), Cl (13.70%), N (10.83%), O (12.37%)

Molar Mass: 258.75

Atom Count: 36

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 0
Exact Mass 258.1135056
Formal Charge 0
FSP3 0.83
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey ZWSWUDWUDLAILP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 66.38
Topological Polar Surface Area 53.33
Polarizability 25.73
Ring Count 1
Rotatable Bond Count 3

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Purity (%)
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Purity LeadTime CAS PacketSize UnitPrice
95% 1 Day 117032-81-2 $64.87-$3,402.00$64.87$117.94$235.87$707.62$1,415.23$3,402.00
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