tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol

C41H80N6O9 — CID 158247662

IUPACtert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)CC1.CO.OC1CCN(C2CCNCC2)CC1.OC1CCNCC1
InChIInChI=1S/C15H28N2O3.C10H20N2O.C10H17NO3.C5H11NO.CH4O/c1-15(2,3)20-14(19)17-8-4-12(5-9-17)16-10-6-13(18)7-11-16;13-10-3-7-12(8-4-10)9-1-5-11-6-2-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6-4-2-5;1-2/h12-13,18H,4-11H2,1-3H3;9-11,13H,1-8H2;4-7H2,1-3H3;5-7H,1-4H2;2H,1H3
InChIKeyGGIBPOYGYFULKY-UHFFFAOYSA-N
MW801.12 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol

tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol (PubChem CID 158247662) has the molecular formula C41H80N6O9 and a molecular weight of 801.12 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
PubChem CID158247662
Molecular FormulaC41H80N6O9
Molecular Weight801.12 g/mol
Exact Mass800.60
IUPAC Nametert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)CC1.CO.OC1CCN(C2CCNCC2)CC1.OC1CCNCC1
InChIInChI=1S/C15H28N2O3.C10H20N2O.C10H17NO3.C5H11NO.CH4O/c1-15(2,3)20-14(19)17-8-4-12(5-9-17)16-10-6-13(18)7-11-16;13-10-3-7-12(8-4-10)9-1-5-11-6-2-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6-4-2-5;1-2/h12-13,18H,4-11H2,1-3H3;9-11,13H,1-8H2;4-7H2,1-3H3;5-7H,1-4H2;2H,1H3
InChIKeyGGIBPOYGYFULKY-UHFFFAOYSA-N
XLogP2.96
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.12
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol with MolForge

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Related Compounds

Tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)
CID 139199805
Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
1-Acetylpiperidin-4-one;1-(4-aminopiperidin-1-yl)ethanone;argon;1-(4-azidopiperidin-1-yl)ethanone;1-(4-hydroxypiperidin-1-yl)ethanone;1-methylpiperidin-4-one;piperidin-4-one
CID 157331389
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
Tert-butyl 2,2,3,3,4,5,5,6-octadeuterio-4-hydroxy-6-methylpiperidine-1-carboxylate;tert-butyl 2,2,4,6-tetradeuterio-4-hydroxy-6-methylpiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate
CID 157709157
Tert-butyl 2,2,3,3,5,5,6-heptadeuterio-4-hydroxy-6-methylpiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6-octadeuterio-4-hydroxy-6-methylpiperidine-1-carboxylate;tert-butyl 2,2,4,6-tetradeuterio-4-hydroxy-6-methylpiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate
CID 157709158
1-(4-Aminopiperidin-1-yl)butan-1-one;1-butanoylpiperidin-4-one;1-(4-hydroxypiperidin-1-yl)butan-1-one;methane;piperidin-4-ol
CID 157744617
tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
CID 158365091
1-Acetylpiperidin-4-one;1-(4-aminopiperidin-1-yl)ethanone;argon;1-(4-azidopiperidin-1-yl)ethanone;1-(4-hydroxypiperidin-1-yl)ethanone;methane;1-methylpiperidin-4-one;piperidin-4-one
CID 158430023
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
Tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
CID 159364933

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol?
The IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol (CID 158247662) is tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol.
What is the SMILES notation for tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol?
The canonical SMILES for tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)CC1.CO.OC1CCN(C2CCNCC2)CC1.OC1CCNCC1.
What is the InChIKey of tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol?
The InChIKey is GGIBPOYGYFULKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3.C10H20N2O.C10H17NO3.C5H11NO.CH4O/c1-15(2,3)20-14(19)17-8-4-12(5-9-17)16-10-6-13(18)7-11-16;13-10-3-7-12(8-4-10)9-1-5-11-6-2-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6-4-2-5;1-2/h12-13,18H,4-11H2,1-3H3;9-11,13H,1-8H2;4-7H2,1-3H3;5-7H,1-4H2;2H,1H3.
What are the key properties of tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol?
tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol has a molecular weight of 801.12 g/mol, XLogP of 2.96, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol is sourced from PubChem (CID 158247662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).