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

C20H31NO3 — CID 127037695

IUPAC1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-13-24-19-11-9-17(10-12-19)14-21-15-18(16-21)20(22)23/h9-12,18H,2-8,13-16H2,1H3,(H,22,23)
InChIKeyAQMRGNZDLUYITB-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.33
Rot. Bonds12

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

1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 127037695) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID127037695
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-13-24-19-11-9-17(10-12-19)14-21-15-18(16-21)20(22)23/h9-12,18H,2-8,13-16H2,1H3,(H,22,23)
InChIKeyAQMRGNZDLUYITB-UHFFFAOYSA-N
XLogP4.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

SC 57461
CID 9820433
N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
1-[[2-Methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830722
1-[[1-Methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400475
1-[[1-Methyl-6-(2-methyl-3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57402279
Ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate
CID 90656429
1-[(4-Butoxyphenyl)methyl]piperidin-4-ol
CID 2055522
3-({3-[4-(4-Fluoro-benzyl)-phenoxy]-propyl}-methyl-amino)-propionic acid
CID 10871680
1-[[1-Methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11315717
3-(4-(4-(3-phenylpropoxy)phenyl)-5,6-dihydropyridin-1(2H)-yl)propanoic acid
CID 11360553
1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid
CID 11371585
1-[[4-(3-Piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 17962616

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 127037695) is 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid is CCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is AQMRGNZDLUYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-13-24-19-11-9-17(10-12-19)14-21-15-18(16-21)20(22)23/h9-12,18H,2-8,13-16H2,1H3,(H,22,23).
What are the key properties of 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 333.47 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 127037695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).