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

C19H21NO2 — CID 59451813

IUPAC1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-2-14-3-7-16(8-4-14)17-9-5-15(6-10-17)11-20-12-18(13-20)19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)
InChIKeyQCIWYUKBPSHJKD-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.43
Rot. Bonds5

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

1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451813) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451813
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-2-14-3-7-16(8-4-14)17-9-5-15(6-10-17)11-20-12-18(13-20)19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)
InChIKeyQCIWYUKBPSHJKD-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 59451813) is 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid is CCc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QCIWYUKBPSHJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-14-3-7-16(8-4-14)17-9-5-15(6-10-17)11-20-12-18(13-20)19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22).
What are the key properties of 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).