1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid

C13H20N2O3 — CID 14896511

IUPAC1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid
SMILESCC(=O)N(C)CC#CCN1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-11(16)14(2)7-3-4-8-15-9-5-12(6-10-15)13(17)18/h12H,5-10H2,1-2H3,(H,17,18)
InChIKeyHAKGSEGXYGBGAY-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.26
Rot. Bonds3

About 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid

1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid (PubChem CID 14896511) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid
PubChem CID14896511
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid
SMILESCC(=O)N(C)CC#CCN1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-11(16)14(2)7-3-4-8-15-9-5-12(6-10-15)13(17)18/h12H,5-10H2,1-2H3,(H,17,18)
InChIKeyHAKGSEGXYGBGAY-UHFFFAOYSA-N
XLogP0.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-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-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid (CID 14896511) is 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid is CC(=O)N(C)CC#CCN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid?
The InChIKey is HAKGSEGXYGBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11(16)14(2)7-3-4-8-15-9-5-12(6-10-15)13(17)18/h12H,5-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid?
1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 14896511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).