2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid

C17H23NO3 — CID 104601774

IUPAC2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCC(C)(C)C1CCN(C(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-17(2,3)13-8-9-18(11-13)15(19)10-12-6-4-5-7-14(12)16(20)21/h4-7,13H,8-11H2,1-3H3,(H,20,21)
InChIKeyUAWNKCKNJYXNAG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds3

About 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid

2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 104601774) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
PubChem CID104601774
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCC(C)(C)C1CCN(C(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-17(2,3)13-8-9-18(11-13)15(19)10-12-6-4-5-7-14(12)16(20)21/h4-7,13H,8-11H2,1-3H3,(H,20,21)
InChIKeyUAWNKCKNJYXNAG-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
1-(4-tert-butylpiperidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78967459
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 113417042
1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107034817
2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 139021312
2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 115923844
2-[2-oxo-2-[2-(2-phenylethyl)morpholin-4-yl]ethyl]benzoic acid
CID 120550218

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid (CID 104601774) is 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid is CC(C)(C)C1CCN(C(=O)Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is UAWNKCKNJYXNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)13-8-9-18(11-13)15(19)10-12-6-4-5-7-14(12)16(20)21/h4-7,13H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).