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

C17H21NO2 — CID 46873764

IUPAC1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)11-18-12-16(13-18)17(19)20/h7-10,16H,2-4,11-13H2,1H3,(H,19,20)
InChIKeyOHRHYISISMGRCN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.74
Rot. Bonds5

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

1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 46873764) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID46873764
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)11-18-12-16(13-18)17(19)20/h7-10,16H,2-4,11-13H2,1H3,(H,19,20)
InChIKeyOHRHYISISMGRCN-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid (CID 46873764) is 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid is CCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is OHRHYISISMGRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)11-18-12-16(13-18)17(19)20/h7-10,16H,2-4,11-13H2,1H3,(H,19,20).
What are the key properties of 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46873764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).