1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid

C25H33NO2 — CID 118325366

IUPAC1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C25H33NO2/c1-16-8-17(12-22(9-16)26-14-19(15-26)23(27)28)18-10-20(24(2,3)4)13-21(11-18)25(5,6)7/h8-13,19H,14-15H2,1-7H3,(H,27,28)
InChIKeyBRYXUUZADMMEPX-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.78
Rot. Bonds3

About 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid

1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid (PubChem CID 118325366) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid
PubChem CID118325366
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C25H33NO2/c1-16-8-17(12-22(9-16)26-14-19(15-26)23(27)28)18-10-20(24(2,3)4)13-21(11-18)25(5,6)7/h8-13,19H,14-15H2,1-7H3,(H,27,28)
InChIKeyBRYXUUZADMMEPX-UHFFFAOYSA-N
XLogP5.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid (CID 118325366) is 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid is Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid?
The InChIKey is BRYXUUZADMMEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-16-8-17(12-22(9-16)26-14-19(15-26)23(27)28)18-10-20(24(2,3)4)13-21(11-18)25(5,6)7/h8-13,19H,14-15H2,1-7H3,(H,27,28).
What are the key properties of 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid?
1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid has a molecular weight of 379.54 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).