4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate

C12H21NO4 — CID 121001707

IUPAC4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate
SMILESCCOC(=O)CC(C(=O)OC)N1CCCCC1
InChIInChI=1S/C12H21NO4/c1-3-17-11(14)9-10(12(15)16-2)13-7-5-4-6-8-13/h10H,3-9H2,1-2H3
InChIKeyXDHJHOPTNCWUEP-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.97
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate

4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate (PubChem CID 121001707) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate
PubChem CID121001707
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate
SMILESCCOC(=O)CC(C(=O)OC)N1CCCCC1
InChIInChI=1S/C12H21NO4/c1-3-17-11(14)9-10(12(15)16-2)13-7-5-4-6-8-13/h10H,3-9H2,1-2H3
InChIKeyXDHJHOPTNCWUEP-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

Analyze 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate (CID 121001707) is 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate is CCOC(=O)CC(C(=O)OC)N1CCCCC1.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate?
The InChIKey is XDHJHOPTNCWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-17-11(14)9-10(12(15)16-2)13-7-5-4-6-8-13/h10H,3-9H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate?
4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate 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 4-O-ethyl 1-O-methyl 2-piperidin-1-ylbutanedioate is sourced from PubChem (CID 121001707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).