6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid

C17H21NO4 — CID 122083617

IUPAC6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
SMILESC=CCOc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C17H21NO4/c1-3-10-22-15-8-6-13(7-9-15)16(19)18-11-14(17(20)21)5-4-12(18)2/h3,6-9,12,14H,1,4-5,10-11H2,2H3,(H,20,21)
InChIKeyYIDYKCRRMALRQC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.58
Rot. Bonds5

About 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid

6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 122083617) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
PubChem CID122083617
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
SMILESC=CCOc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C17H21NO4/c1-3-10-22-15-8-6-13(7-9-15)16(19)18-11-14(17(20)21)5-4-12(18)2/h3,6-9,12,14H,1,4-5,10-11H2,2H3,(H,20,21)
InChIKeyYIDYKCRRMALRQC-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

(2-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119472958
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083688
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
6-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122083544
6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 122113684
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113197
6-methyl-1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 122114234
6-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperidine-3-carboxylic acid
CID 122114222
1-(5-chloro-6-ethoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112919

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid (CID 122083617) is 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid is C=CCOc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is YIDYKCRRMALRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-10-22-15-8-6-13(7-9-15)16(19)18-11-14(17(20)21)5-4-12(18)2/h3,6-9,12,14H,1,4-5,10-11H2,2H3,(H,20,21).
What are the key properties of 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid?
6-methyl-1-(4-prop-2-enoxybenzoyl)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 6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122083617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).