1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate

C16H28N2O5 — CID 59509452

IUPAC1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O5/c1-7-22-13(20)16(12(19)17(5)6)8-10-18(11-9-16)14(21)23-15(2,3)4/h7-11H2,1-6H3
InChIKeyYWQHLLOXYIDTEQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.65
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate (PubChem CID 59509452) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate
PubChem CID59509452
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O5/c1-7-22-13(20)16(12(19)17(5)6)8-10-18(11-9-16)14(21)23-15(2,3)4/h7-11H2,1-6H3
InChIKeyYWQHLLOXYIDTEQ-UHFFFAOYSA-N
XLogP1.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate (CID 59509452) is 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate is CCOC(=O)C1(C(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate?
The InChIKey is YWQHLLOXYIDTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-7-22-13(20)16(12(19)17(5)6)8-10-18(11-9-16)14(21)23-15(2,3)4/h7-11H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(dimethylcarbamoyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 59509452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).