1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid

C17H23NO3 — CID 46948141

IUPAC1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC2(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-16(2,3)13-7-5-12(6-8-13)11-14(19)18-10-9-17(18,4)15(20)21/h5-8H,9-11H2,1-4H3,(H,20,21)
InChIKeyGJWHRSAKGNULFF-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid

1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid (PubChem CID 46948141) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid
PubChem CID46948141
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC2(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-16(2,3)13-7-5-12(6-8-13)11-14(19)18-10-9-17(18,4)15(20)21/h5-8H,9-11H2,1-4H3,(H,20,21)
InChIKeyGJWHRSAKGNULFF-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1-(4-tert-butylbenzoyl)-2-methylazetidine-2-carboxylate
CID 49790745
(2R)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 11242882
(2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 11425903
1-[2-[4-(2-Methylpropyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 44422469
2-(4-Tert-butylphenyl)-1-[2-methyl-2-(piperidine-1-carbonyl)azetidin-1-yl]ethanone
CID 49786428
(2S,3S)-2-benzyl-3-methyl-1-(2-methylpropyl)-4-oxoazetidine-2-carboxylic acid
CID 56640853
(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 56640854
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid
CID 56640983
(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 56642677
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 56642809
2-[[2-(4-Methylphenyl)acetyl]-propylamino]acetic acid
CID 54899096
2-[[2-(2,5-Dimethylphenyl)acetyl]-ethylamino]acetic acid
CID 62538005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid (CID 46948141) is 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid is CC(C)(C)c1ccc(CC(=O)N2CCC2(C)C(=O)O)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The InChIKey is GJWHRSAKGNULFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-16(2,3)13-7-5-12(6-8-13)11-14(19)18-10-9-17(18,4)15(20)21/h5-8H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)acetyl]-2-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 46948141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).