tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine

C42H78N6O12 — CID 158347217

About tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine

tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine (PubChem CID 158347217) has the molecular formula C42H78N6O12 and a molecular weight of 891.31 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine.

Molecular Properties

• Compound Name: tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine
• PubChem CID: 158347217
• Molecular Formula: C42H78N6O12
• Molecular Weight: 891.31 g/mol
• Exact Mass: 890.77
• IUPAC Name: tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine
• SMILES: [2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])CC(=O)CC([2H])([2H])N1C(=O)OC(C)(C)C.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1=O.[2H]C1([2H])CNCC([2H])([2H])O1.[2H]C1([2H])COCC([2H])([2H])N1.[2H]C1([2H])NC([2H])([2H])C([2H])([2H])OC1([2H])[2H]
• InChI: InChI=1S/3C10H17NO3.3C4H9NO/c3*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;3*1-3-6-4-2-5-1/h3*4-7H2,1-3H3;3*5H,1-4H2/i4D2,5D2,6D2,7D2;6D2,7D2;4D2,5D2;1D2,2D2,3D2,4D2;3D2,4D2;1D2,2D2
• InChIKey: GRWMHPIHZZDOCR-FOTRHHMSSA-N
• XLogP: 3.58
• TPSA: 203.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.31
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine?

The IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine (CID 158347217) is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine.

What is the SMILES notation for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine?

The canonical SMILES for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine is [2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])CC(=O)CC([2H])([2H])N1C(=O)OC(C)(C)C.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1=O.[2H]C1([2H])CNCC([2H])([2H])O1.[2H]C1([2H])COCC([2H])([2H])N1.[2H]C1([2H])NC([2H])([2H])C([2H])([2H])OC1([2H])[2H].

What is the InChIKey of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine?

The InChIKey is GRWMHPIHZZDOCR-FOTRHHMSSA-N. The full InChI is InChI=1S/3C10H17NO3.3C4H9NO/c3*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;3*1-3-6-4-2-5-1/h3*4-7H2,1-3H3;3*5H,1-4H2/i4D2,5D2,6D2,7D2;6D2,7D2;4D2,5D2;1D2,2D2,3D2,4D2;3D2,4D2;1D2,2D2.

What are the key properties of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine?

tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine has a molecular weight of 891.31 g/mol, XLogP of 3.58, 0 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine is sourced from PubChem (CID 158347217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).