tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane

C24H47IN2O6 — CID 165088137

IUPACtert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane
SMILESCC1(O)CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])I.[2H]C([2H])([2H])OC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO3.C11H21NO3.CH3I/c1-11(2,3)16-10(14)13-8-6-12(4,15-5)7-9-13;1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-2/h6-9H2,1-5H3;14H,5-8H2,1-4H3;1H3/i5D3;;1D3
InChIKeyWFXVMUNTOASXBR-BOZSBXHSSA-N
MW592.59 g/mol
LogP5.24
Rot. Bonds2

About tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane

tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane (PubChem CID 165088137) has the molecular formula C24H47IN2O6 and a molecular weight of 592.59 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane
PubChem CID165088137
Molecular FormulaC24H47IN2O6
Molecular Weight592.59 g/mol
Exact Mass592.29
IUPAC Nametert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane
SMILESCC1(O)CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])I.[2H]C([2H])([2H])OC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO3.C11H21NO3.CH3I/c1-11(2,3)16-10(14)13-8-6-12(4,15-5)7-9-13;1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-2/h6-9H2,1-5H3;14H,5-8H2,1-4H3;1H3/i5D3;;1D3
InChIKeyWFXVMUNTOASXBR-BOZSBXHSSA-N
XLogP5.24
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate
CID 162176362
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane?
The IUPAC name of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane (CID 165088137) is tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane.
What is the SMILES notation for tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane?
The canonical SMILES for tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane is CC1(O)CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])I.[2H]C([2H])([2H])OC1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane?
The InChIKey is WFXVMUNTOASXBR-BOZSBXHSSA-N. The full InChI is InChI=1S/C12H23NO3.C11H21NO3.CH3I/c1-11(2,3)16-10(14)13-8-6-12(4,15-5)7-9-13;1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-2/h6-9H2,1-5H3;14H,5-8H2,1-4H3;1H3/i5D3;;1D3.
What are the key properties of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane?
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane has a molecular weight of 592.59 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane is sourced from PubChem (CID 165088137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).