1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid

C12H19NO5 — CID 21319430

IUPAC1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid
SMILESCCOC(=O)C(C)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO5/c1-3-18-12(17)8(2)10(14)13-7-5-4-6-9(13)11(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyJERFMDHOMNQFPD-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds4

About 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid

1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid (PubChem CID 21319430) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid
PubChem CID21319430
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid
SMILESCCOC(=O)C(C)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO5/c1-3-18-12(17)8(2)10(14)13-7-5-4-6-9(13)11(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyJERFMDHOMNQFPD-UHFFFAOYSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-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 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid (CID 21319430) is 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid is CCOC(=O)C(C)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid?
The InChIKey is JERFMDHOMNQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-18-12(17)8(2)10(14)13-7-5-4-6-9(13)11(15)16/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid?
1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 21319430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).