4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate

C13H23NO4 — CID 91728455

IUPAC4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C13H23NO4/c1-3-5-10-18-12(15)11-6-8-14(9-7-11)13(16)17-4-2/h11H,3-10H2,1-2H3
InChIKeySZGQPGMYHQUHBY-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.20
Rot. Bonds5

About 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate

4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate (PubChem CID 91728455) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate
PubChem CID91728455
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C13H23NO4/c1-3-5-10-18-12(15)11-6-8-14(9-7-11)13(16)17-4-2/h11H,3-10H2,1-2H3
InChIKeySZGQPGMYHQUHBY-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate (CID 91728455) is 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate is CCCCOC(=O)C1CCN(C(=O)OCC)CC1.
What is the InChIKey of 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate?
The InChIKey is SZGQPGMYHQUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-5-10-18-12(15)11-6-8-14(9-7-11)13(16)17-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate?
4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-ethyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 91728455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).