tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride

C25H50Cl2N4O5 — CID 159243982

IUPACtert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1CCNCC1.Cl.Cl.NC1CCN(C2CCOCC2)CC1.O=C1CCOCC1
InChIInChI=1S/C10H20N2O2.C10H20N2O.C5H8O2.2ClH/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;6-5-1-3-7-4-2-5;;/h8,11H,4-7H2,1-3H3,(H,12,13);9-10H,1-8,11H2;1-4H2;2*1H
InChIKeyWCWUITXFIVALNW-UHFFFAOYSA-N
MW557.60 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride

tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride (PubChem CID 159243982) has the molecular formula C25H50Cl2N4O5 and a molecular weight of 557.60 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride
PubChem CID159243982
Molecular FormulaC25H50Cl2N4O5
Molecular Weight557.60 g/mol
Exact Mass556.32
IUPAC Nametert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1CCNCC1.Cl.Cl.NC1CCN(C2CCOCC2)CC1.O=C1CCOCC1
InChIInChI=1S/C10H20N2O2.C10H20N2O.C5H8O2.2ClH/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;6-5-1-3-7-4-2-5;;/h8,11H,4-7H2,1-3H3,(H,12,13);9-10H,1-8,11H2;1-4H2;2*1H
InChIKeyWCWUITXFIVALNW-UHFFFAOYSA-N
XLogP3.06
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride with MolForge

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Related Compounds

tert-butyl N-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;4-ethyl-1-(oxan-4-yl)piperidine;oxan-4-one
CID 157263405
tert-butyl N-(1-methylpiperidin-4-yl)-N-(oxan-4-yl)carbamate;1-methyl-N-(oxan-4-yl)piperidin-4-amine
CID 157826208
tert-butyl N-[1-(oxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 159786200
tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide
CID 160554558
Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one
CID 161281114
tert-butyl N-piperidin-4-ylcarbamate;1-(oxan-4-yl)piperidin-4-amine;2,3,5,6-tetrahydropyran-5-ylium-4-one;dihydrochloride
CID 161624593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride?
The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride (CID 159243982) is tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride.
What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride?
The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride is CC(C)(C)OC(=O)NC1CCNCC1.Cl.Cl.NC1CCN(C2CCOCC2)CC1.O=C1CCOCC1.
What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride?
The InChIKey is WCWUITXFIVALNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.C10H20N2O.C5H8O2.2ClH/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;6-5-1-3-7-4-2-5;;/h8,11H,4-7H2,1-3H3,(H,12,13);9-10H,1-8,11H2;1-4H2;2*1H.
What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride?
tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride has a molecular weight of 557.60 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 159243982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).