tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol

C17H36N2O4 — CID 161384591

IUPACtert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol
SMILES[2H]C1([2H])CC(O)CC([2H])([2H])N1.[2H]C1([2H])CC(O)CC([2H])([2H])N1C(=O)OC(C)(C)C.[2H]CC
InChIInChI=1S/C10H19NO3.C5H11NO.C2H6/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6-4-2-5;1-2/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1-2H3/i6D2,7D2;3D2,4D2;1D
InChIKeyVSDZFLGLYDMEHV-KLDICAFSSA-N
MW341.54 g/mol
LogP2.14
Rot. Bonds

About tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol

tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol (PubChem CID 161384591) has the molecular formula C17H36N2O4 and a molecular weight of 341.54 g/mol. Its IUPAC name is tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol.

Molecular Properties

Compound Nametert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol
PubChem CID161384591
Molecular FormulaC17H36N2O4
Molecular Weight341.54 g/mol
Exact Mass341.32
IUPAC Nametert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol
SMILES[2H]C1([2H])CC(O)CC([2H])([2H])N1.[2H]C1([2H])CC(O)CC([2H])([2H])N1C(=O)OC(C)(C)C.[2H]CC
InChIInChI=1S/C10H19NO3.C5H11NO.C2H6/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6-4-2-5;1-2/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1-2H3/i6D2,7D2;3D2,4D2;1D
InChIKeyVSDZFLGLYDMEHV-KLDICAFSSA-N
XLogP2.14
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol with MolForge

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Related Compounds

4-(Piperidin-4-yloxy)-piperidine-1-carboxylic acid t-butyl ester
CID 53407862
Tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490277
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;2,2,2-trifluoroacetaldehyde
CID 158528091
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
CID 160887590
Tert-butyl 4-propoxypiperidine-1-carboxylate;piperidine
CID 21989989
(1-methylpiperidin-4-yl) N-(3-hydroxypropyl)carbamate
CID 23171364
Tert-butyl {1-[(4-hydroxypiperidin-1-yl)carbonyl]piperidin-4-yl}carbamate
CID 58959847
tert-butyl N-[1-[2-[(3R,5S)-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethyl]piperidin-4-yl]carbamate
CID 59600150
{1-[2-(4-Hydroxy-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841294
{1-[(S)-2-(4-Hydroxy-piperidin-1-yl)-propyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841883
tert-butyl N-[1-[2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]carbamate
CID 66841885
{1-[(S)-2-((3S,4S)-4-Hydroxy-3-methyl-piperidin-1-yl)-propyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66844927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol?
The IUPAC name of tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol (CID 161384591) is tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol.
What is the SMILES notation for tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol?
The canonical SMILES for tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol is [2H]C1([2H])CC(O)CC([2H])([2H])N1.[2H]C1([2H])CC(O)CC([2H])([2H])N1C(=O)OC(C)(C)C.[2H]CC.
What is the InChIKey of tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol?
The InChIKey is VSDZFLGLYDMEHV-KLDICAFSSA-N. The full InChI is InChI=1S/C10H19NO3.C5H11NO.C2H6/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6-4-2-5;1-2/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1-2H3/i6D2,7D2;3D2,4D2;1D.
What are the key properties of tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol?
tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol has a molecular weight of 341.54 g/mol, XLogP of 2.14, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,6,6-tetradeuterio-4-hydroxypiperidine-1-carboxylate;deuterioethane;2,2,6,6-tetradeuteriopiperidin-4-ol is sourced from PubChem (CID 161384591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).