tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride

C25H50Cl2N4O2 — CID 18468695

IUPACtert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
SMILESC1CC(C2CCNCC2)CCN1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.2ClH/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h12-13,16H,4-11H2,1-3H3;9-12H,1-8H2;2*1H
InChIKeyLGFGSKHOMSLGHB-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride

tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride (PubChem CID 18468695) has the molecular formula C25H50Cl2N4O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
PubChem CID18468695
Molecular FormulaC25H50Cl2N4O2
Molecular Weight509.61 g/mol
Exact Mass508.33
IUPAC Nametert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
SMILESC1CC(C2CCNCC2)CCN1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.2ClH/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h12-13,16H,4-11H2,1-3H3;9-12H,1-8H2;2*1H
InChIKeyLGFGSKHOMSLGHB-UHFFFAOYSA-N
XLogP4.46
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride?
The IUPAC name of tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride (CID 18468695) is tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride.
What is the SMILES notation for tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride?
The canonical SMILES for tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride is C1CC(C2CCNCC2)CCN1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Cl.Cl.
What is the InChIKey of tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride?
The InChIKey is LGFGSKHOMSLGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C10H20N2.2ClH/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h12-13,16H,4-11H2,1-3H3;9-12H,1-8H2;2*1H.
What are the key properties of tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride?
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride has a molecular weight of 509.61 g/mol, XLogP of 4.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride is sourced from PubChem (CID 18468695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).