1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid

C17H21NO3 — CID 91943939

IUPAC1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCC=C(C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-3-13(2)15(19)18-11-9-17(10-12-18,16(20)21)14-7-5-4-6-8-14/h3-8H,9-12H2,1-2H3,(H,20,21)
InChIKeyKTBIZDJMWVGKFI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.60
Rot. Bonds3

About 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid

1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 91943939) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID91943939
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCC=C(C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-3-13(2)15(19)18-11-9-17(10-12-18,16(20)21)14-7-5-4-6-8-14/h3-8H,9-12H2,1-2H3,(H,20,21)
InChIKeyKTBIZDJMWVGKFI-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
CID 174192675
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
1-acetyl-4-(4-bromophenyl)piperidine-4-carboxylic acid
CID 70818696
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
4-phenyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
CID 54982791
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-(2-phenoxypropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433322
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433466
1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid (CID 91943939) is 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid is CC=C(C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is KTBIZDJMWVGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-13(2)15(19)18-11-9-17(10-12-18,16(20)21)14-7-5-4-6-8-14/h3-8H,9-12H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 91943939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).