1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid

C17H23NO4 — CID 119176352

IUPAC1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
SMILESCC(CCOc1ccccc1)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C17H23NO4/c1-13(10-12-22-14-7-3-2-4-8-14)16(19)18-11-6-5-9-15(18)17(20)21/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,20,21)
InChIKeyFKRLYZNKLVBAHH-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid

1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid (PubChem CID 119176352) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
PubChem CID119176352
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
SMILESCC(CCOc1ccccc1)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C17H23NO4/c1-13(10-12-22-14-7-3-2-4-8-14)16(19)18-11-6-5-9-15(18)17(20)21/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,20,21)
InChIKeyFKRLYZNKLVBAHH-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-2-carboxamide
CID 95905191
(3R)-4-[(2R)-2-methyl-4-phenoxybutanoyl]morpholine-3-carboxylic acid
CID 125133585
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
1-(2-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 43092200
1-[3-(2-fluorophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
CID 119176277
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
(2R)-1-[(2R)-4-(2-fluorophenyl)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 124692471
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902
1-[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 119176074
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid (CID 119176352) is 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid is CC(CCOc1ccccc1)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid?
The InChIKey is FKRLYZNKLVBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(10-12-22-14-7-3-2-4-8-14)16(19)18-11-6-5-9-15(18)17(20)21/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,20,21).
What are the key properties of 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid?
1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 119176352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).