1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate

C14H23NO5 — CID 119030970

IUPAC1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCC1C(C(=O)OC)C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-6-9-11(12(17)19-5)10(16)7-8-15(9)13(18)20-14(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyDBSORQIBUVWRHY-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.76
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 119030970) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate
PubChem CID119030970
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCC1C(C(=O)OC)C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-6-9-11(12(17)19-5)10(16)7-8-15(9)13(18)20-14(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyDBSORQIBUVWRHY-UHFFFAOYSA-N
XLogP1.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate 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 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate (CID 119030970) is 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate is CCC1C(C(=O)OC)C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is DBSORQIBUVWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-9-11(12(17)19-5)10(16)7-8-15(9)13(18)20-14(2,3)4/h9,11H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2-ethyl-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 119030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).