4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid

C12H19NO4 — CID 67938518

IUPAC4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)O)C(C)C1C
InChIInChI=1S/C12H19NO4/c1-4-17-11(14)7-10-5-6-13(12(15)16)9(3)8(10)2/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyLTYHTUSZMNXJTM-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds2

About 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid

4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 67938518) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid
PubChem CID67938518
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)O)C(C)C1C
InChIInChI=1S/C12H19NO4/c1-4-17-11(14)7-10-5-6-13(12(15)16)9(3)8(10)2/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyLTYHTUSZMNXJTM-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid (CID 67938518) is 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid is CCOC(=O)C=C1CCN(C(=O)O)C(C)C1C.
What is the InChIKey of 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is LTYHTUSZMNXJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-17-11(14)7-10-5-6-13(12(15)16)9(3)8(10)2/h7-9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid?
4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67938518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).