1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid

C20H23NO2 — CID 118325076

IUPAC1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1cccc(-c2cccc(N3CC(C(=O)O)C3)c2)c1
InChIInChI=1S/C20H23NO2/c1-20(2,3)17-8-4-6-14(10-17)15-7-5-9-18(11-15)21-12-16(13-21)19(22)23/h4-11,16H,12-13H2,1-3H3,(H,22,23)
InChIKeyTZBIQSRWTQAOCV-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.17
Rot. Bonds3

About 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid

1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid (PubChem CID 118325076) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
PubChem CID118325076
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1cccc(-c2cccc(N3CC(C(=O)O)C3)c2)c1
InChIInChI=1S/C20H23NO2/c1-20(2,3)17-8-4-6-14(10-17)15-7-5-9-18(11-15)21-12-16(13-21)19(22)23/h4-11,16H,12-13H2,1-3H3,(H,22,23)
InChIKeyTZBIQSRWTQAOCV-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118331402
1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid
CID 118325366
1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid
CID 158759025
1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 153307051
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid
CID 126672521
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
6-methyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 142422787
1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331359

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid (CID 118325076) is 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid is CC(C)(C)c1cccc(-c2cccc(N3CC(C(=O)O)C3)c2)c1.
What is the InChIKey of 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is TZBIQSRWTQAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,3)17-8-4-6-14(10-17)15-7-5-9-18(11-15)21-12-16(13-21)19(22)23/h4-11,16H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid?
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).