diethyl 2-piperidin-1-ylpropanedioate

C12H21NO4 — CID 25420364

IUPACdiethyl 2-piperidin-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCCCC1
InChIInChI=1S/C12H21NO4/c1-3-16-11(14)10(12(15)17-4-2)13-8-6-5-7-9-13/h10H,3-9H2,1-2H3
InChIKeySHFAKXBSISADFA-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.97
Rot. Bonds5

About diethyl 2-piperidin-1-ylpropanedioate

diethyl 2-piperidin-1-ylpropanedioate (PubChem CID 25420364) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is diethyl 2-piperidin-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-piperidin-1-ylpropanedioate
PubChem CID25420364
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namediethyl 2-piperidin-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCCCC1
InChIInChI=1S/C12H21NO4/c1-3-16-11(14)10(12(15)17-4-2)13-8-6-5-7-9-13/h10H,3-9H2,1-2H3
InChIKeySHFAKXBSISADFA-UHFFFAOYSA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.97
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 diethyl 2-piperidin-1-ylpropanedioate?
The IUPAC name of diethyl 2-piperidin-1-ylpropanedioate (CID 25420364) is diethyl 2-piperidin-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-piperidin-1-ylpropanedioate?
The canonical SMILES for diethyl 2-piperidin-1-ylpropanedioate is CCOC(=O)C(C(=O)OCC)N1CCCCC1.
What is the InChIKey of diethyl 2-piperidin-1-ylpropanedioate?
The InChIKey is SHFAKXBSISADFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-16-11(14)10(12(15)17-4-2)13-8-6-5-7-9-13/h10H,3-9H2,1-2H3.
What are the key properties of diethyl 2-piperidin-1-ylpropanedioate?
diethyl 2-piperidin-1-ylpropanedioate has a molecular weight of 243.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-piperidin-1-ylpropanedioate is sourced from PubChem (CID 25420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).