1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid

C17H23NO3 — CID 59451874

IUPAC1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCC(=O)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-16(19)14-8-6-13(7-9-14)10-18-11-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21)
InChIKeyWTAPDEUYIWFOCF-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.97
Rot. Bonds8

About 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid

1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 59451874) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID59451874
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCC(=O)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-16(19)14-8-6-13(7-9-14)10-18-11-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21)
InChIKeyWTAPDEUYIWFOCF-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid (CID 59451874) is 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid is CCCCCC(=O)c1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is WTAPDEUYIWFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-5-16(19)14-8-6-13(7-9-14)10-18-11-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21).
What are the key properties of 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hexanoylphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).