diethyl 2-methyl-2-piperidin-1-ylpropanedioate

C13H23NO4 — CID 57180596

IUPACdiethyl 2-methyl-2-piperidin-1-ylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)N1CCCCC1
InChIInChI=1S/C13H23NO4/c1-4-17-11(15)13(3,12(16)18-5-2)14-9-7-6-8-10-14/h4-10H2,1-3H3
InChIKeyHZNKJRADCIGUDL-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.36
Rot. Bonds5

About diethyl 2-methyl-2-piperidin-1-ylpropanedioate

diethyl 2-methyl-2-piperidin-1-ylpropanedioate (PubChem CID 57180596) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is diethyl 2-methyl-2-piperidin-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-piperidin-1-ylpropanedioate
PubChem CID57180596
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namediethyl 2-methyl-2-piperidin-1-ylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)N1CCCCC1
InChIInChI=1S/C13H23NO4/c1-4-17-11(15)13(3,12(16)18-5-2)14-9-7-6-8-10-14/h4-10H2,1-3H3
InChIKeyHZNKJRADCIGUDL-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.36
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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Related Compounds

Propionic acid, 2-methyl-2-piperidino-, methyl ester
CID 3058841
Dimethyl 2-(2,2,6,6-tetramethylpiperidin-1-yl)propanedioate
CID 10945553
Dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate
CID 101436942
Ethyl 2-piperidin-1-ylpropanoate
CID 3807039
diethyl (N-cyclohexyl-N-methylamino)malonate
CID 13251324
Diethyl (morpholin-4-yl)propanedioate
CID 13493499
Diethyl 2-(2-ethylpiperidin-1-yl)propanedioate
CID 22743907
2-Methyl-2-morpholin-4-ylpropanedioic acid
CID 22752930
Diethyl 2-piperidin-1-ylpropanedioate
CID 25420364
ethyl (2S)-2-piperidin-1-ylpropanoate
CID 40525586
Methyl 4-propylmorpholine-3-carboxylate
CID 59215811
Ethyl 2-methyl-2-(4-oxo-1-piperidinyl)propanoate
CID 59264612

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-piperidin-1-ylpropanedioate?
The IUPAC name of diethyl 2-methyl-2-piperidin-1-ylpropanedioate (CID 57180596) is diethyl 2-methyl-2-piperidin-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-methyl-2-piperidin-1-ylpropanedioate?
The canonical SMILES for diethyl 2-methyl-2-piperidin-1-ylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)N1CCCCC1.
What is the InChIKey of diethyl 2-methyl-2-piperidin-1-ylpropanedioate?
The InChIKey is HZNKJRADCIGUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-17-11(15)13(3,12(16)18-5-2)14-9-7-6-8-10-14/h4-10H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-piperidin-1-ylpropanedioate?
diethyl 2-methyl-2-piperidin-1-ylpropanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-piperidin-1-ylpropanedioate is sourced from PubChem (CID 57180596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).