4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid

C17H23NO3 — CID 119180819

IUPAC4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
SMILESCC(C)C1CCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12(2)15-4-3-11-18(15)16(19)10-7-13-5-8-14(9-6-13)17(20)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKeySUFXFHGGWSGWQC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.96
Rot. Bonds5

About 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid

4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid (PubChem CID 119180819) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
PubChem CID119180819
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
SMILESCC(C)C1CCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12(2)15-4-3-11-18(15)16(19)10-7-13-5-8-14(9-6-13)17(20)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKeySUFXFHGGWSGWQC-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]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

4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid
CID 119185460
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
3-amino-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 124508505
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 75516621
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
3-phenyl-1-(2-propan-2-ylpiperazin-1-yl)propan-1-one
CID 82246033
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
methyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 76708874
tert-butyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 106707539
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid (CID 119180819) is 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid is CC(C)C1CCCN1C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid?
The InChIKey is SUFXFHGGWSGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)15-4-3-11-18(15)16(19)10-7-13-5-8-14(9-6-13)17(20)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid?
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid is sourced from PubChem (CID 119180819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).