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

C18H19NO2 — CID 59451753

IUPAC1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-13-2-6-15(7-3-13)16-8-4-14(5-9-16)10-19-11-17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChIKeyFVHPVOYRHVTLRW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds4

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

1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451753) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451753
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-13-2-6-15(7-3-13)16-8-4-14(5-9-16)10-19-11-17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChIKeyFVHPVOYRHVTLRW-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 59451753) is 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(-c2ccc(CN3CC(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FVHPVOYRHVTLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-2-6-15(7-3-13)16-8-4-14(5-9-16)10-19-11-17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21).
What are the key properties of 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).