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

C20H31NO2 — CID 10149721

IUPAC1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-21-15-19(16-21)20(22)23/h10-13,19H,2-9,14-16H2,1H3,(H,22,23)
InChIKeyOVHZTRSKNATTNM-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.50
Rot. Bonds11

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

1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 10149721) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID10149721
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-21-15-19(16-21)20(22)23/h10-13,19H,2-9,14-16H2,1H3,(H,22,23)
InChIKeyOVHZTRSKNATTNM-UHFFFAOYSA-N
XLogP4.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-nonylphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid (CID 10149721) is 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid is CCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is OVHZTRSKNATTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-21-15-19(16-21)20(22)23/h10-13,19H,2-9,14-16H2,1H3,(H,22,23).
What are the key properties of 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 317.47 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10149721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).