2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid

C13H21NO4 — CID 69088683

IUPAC2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCOC(=O)C=C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)10-7-9(8-11(15)18-4)5-6-14(10)12(16)17/h8,10H,5-7H2,1-4H3,(H,16,17)
InChIKeyMGZPMVYIYABEQM-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds1

About 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid

2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid (PubChem CID 69088683) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
PubChem CID69088683
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCOC(=O)C=C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)10-7-9(8-11(15)18-4)5-6-14(10)12(16)17/h8,10H,5-7H2,1-4H3,(H,16,17)
InChIKeyMGZPMVYIYABEQM-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid 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 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid (CID 69088683) is 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid is COC(=O)C=C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The InChIKey is MGZPMVYIYABEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)10-7-9(8-11(15)18-4)5-6-14(10)12(16)17/h8,10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 69088683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).