ditert-butyl 4-oxopiperidine-1,3-dicarboxylate

C15H25NO5 — CID 133063412

IUPACditert-butyl 4-oxopiperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C15H25NO5/c1-14(2,3)20-12(18)10-9-16(8-7-11(10)17)13(19)21-15(4,5)6/h10H,7-9H2,1-6H3
InChIKeyYFNJAPJNRVUAOR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.15
Rot. Bonds1

About ditert-butyl 4-oxopiperidine-1,3-dicarboxylate

ditert-butyl 4-oxopiperidine-1,3-dicarboxylate (PubChem CID 133063412) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is ditert-butyl 4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-oxopiperidine-1,3-dicarboxylate
PubChem CID133063412
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nameditert-butyl 4-oxopiperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C15H25NO5/c1-14(2,3)20-12(18)10-9-16(8-7-11(10)17)13(19)21-15(4,5)6/h10H,7-9H2,1-6H3
InChIKeyYFNJAPJNRVUAOR-UHFFFAOYSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.15
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 ditert-butyl 4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 4-oxopiperidine-1,3-dicarboxylate (CID 133063412) is ditert-butyl 4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4-oxopiperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of ditert-butyl 4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is YFNJAPJNRVUAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)20-12(18)10-9-16(8-7-11(10)17)13(19)21-15(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 4-oxopiperidine-1,3-dicarboxylate?
ditert-butyl 4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 133063412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).