1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid

C17H21NO4 — CID 54794321

IUPAC1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid
SMILESC=C(C)COc1ccccc1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H21NO4/c1-12(2)11-22-15-8-4-3-7-14(15)16(19)18-9-5-6-13(10-18)17(20)21/h3-4,7-8,13H,1,5-6,9-11H2,2H3,(H,20,21)
InChIKeyXDHHBQCFCDEGRD-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid

1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid (PubChem CID 54794321) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid
PubChem CID54794321
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid
SMILESC=C(C)COc1ccccc1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H21NO4/c1-12(2)11-22-15-8-4-3-7-14(15)16(19)18-9-5-6-13(10-18)17(20)21/h3-4,7-8,13H,1,5-6,9-11H2,2H3,(H,20,21)
InChIKeyXDHHBQCFCDEGRD-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxybenzoyl)piperidine-3-carboxylic acid
CID 45429227
(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 99638936
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
1-(2-ethoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041537
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid (CID 54794321) is 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid is C=C(C)COc1ccccc1C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is XDHHBQCFCDEGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(2)11-22-15-8-4-3-7-14(15)16(19)18-9-5-6-13(10-18)17(20)21/h3-4,7-8,13H,1,5-6,9-11H2,2H3,(H,20,21).
What are the key properties of 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid?
1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54794321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).