tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate

C21H40N2O5 — CID 157480749

IUPACtert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H]
InChIInChI=1S/C11H21NO2.C10H19NO3/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/i5D2,6D2,7D2,8D2,9D;4D2,5D2,6D2,7D2,8D
InChIKeyBWCZAXSDSWPEJJ-DZEAPJISSA-N
MW418.67 g/mol
LogP4.03
Rot. Bonds

About tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate

tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate (PubChem CID 157480749) has the molecular formula C21H40N2O5 and a molecular weight of 418.67 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate
PubChem CID157480749
Molecular FormulaC21H40N2O5
Molecular Weight418.67 g/mol
Exact Mass418.41
IUPAC Nametert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H]
InChIInChI=1S/C11H21NO2.C10H19NO3/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/i5D2,6D2,7D2,8D2,9D;4D2,5D2,6D2,7D2,8D
InChIKeyBWCZAXSDSWPEJJ-DZEAPJISSA-N
XLogP4.03
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate (CID 157480749) is tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate is [2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H].[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H].
What is the InChIKey of tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate?
The InChIKey is BWCZAXSDSWPEJJ-DZEAPJISSA-N. The full InChI is InChI=1S/C11H21NO2.C10H19NO3/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/i5D2,6D2,7D2,8D2,9D;4D2,5D2,6D2,7D2,8D.
What are the key properties of tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate?
tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate has a molecular weight of 418.67 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 157480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).