1-(2-butoxybenzoyl)piperidine-4-carboxylic acid

C17H23NO4 — CID 54793753

IUPAC1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCCCOc1ccccc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23NO4/c1-2-3-12-22-15-7-5-4-6-14(15)16(19)18-10-8-13(9-11-18)17(20)21/h4-7,13H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyQJFIIDYAJFPTOQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.80
Rot. Bonds6

About 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid

1-(2-butoxybenzoyl)piperidine-4-carboxylic acid (PubChem CID 54793753) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
PubChem CID54793753
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCCCOc1ccccc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23NO4/c1-2-3-12-22-15-7-5-4-6-14(15)16(19)18-10-8-13(9-11-18)17(20)21/h4-7,13H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyQJFIIDYAJFPTOQ-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
1-[2-(2-phenoxyethoxy)benzoyl]piperidine-4-carboxamide
CID 31302453
2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4941081
tetradecyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91742565
2-butoxybenzoic acid;carbonic acid
CID 137455653
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
1-[4-[(2-ethoxybenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250641
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid (CID 54793753) is 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid is CCCCOc1ccccc1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid?
The InChIKey is QJFIIDYAJFPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-12-22-15-7-5-4-6-14(15)16(19)18-10-8-13(9-11-18)17(20)21/h4-7,13H,2-3,8-12H2,1H3,(H,20,21).
What are the key properties of 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid?
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxybenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 54793753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).