4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid

C15H15NO3 — CID 54982791

IUPAC4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
SMILESC#CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19)
InChIKeyHLACEKKLBLLSLE-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.26
Rot. Bonds2

About 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid

4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid (PubChem CID 54982791) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
PubChem CID54982791
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
SMILESC#CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19)
InChIKeyHLACEKKLBLLSLE-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenyl-1-prop-2-ynoylpiperidine-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

Related Compounds

1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
CID 91943939
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
4-phenyl-1-(4-phenylpiperazine-1-carbonyl)piperidine-4-carboxylic acid
CID 68506569
1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
1-(2,5-dichlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433248
4-phenyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119164517
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433466
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
The IUPAC name of 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid (CID 54982791) is 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid is C#CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
The InChIKey is HLACEKKLBLLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19).
What are the key properties of 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid is sourced from PubChem (CID 54982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).