4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid

C16H21NO3 — CID 119185565

IUPAC4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCC1(C)CCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-16(2)10-3-11-17(16)14(18)9-6-12-4-7-13(8-5-12)15(19)20/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,20)
InChIKeyRYBYCQBHXRMHJA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds4

About 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid

4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 119185565) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID119185565
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCC1(C)CCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-16(2)10-3-11-17(16)14(18)9-6-12-4-7-13(8-5-12)15(19)20/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,20)
InChIKeyRYBYCQBHXRMHJA-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]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-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 63215148
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 65397426
4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 120692021
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112
(2S)-1-[3-(4-fluorophenyl)propanoyl]-N,2-dimethylpyrrolidine-2-carboxamide
CID 95808703
4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219460
1-(2,2-dimethylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 65460937
(2,2-dimethylpyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 63218627
1-[2-methyl-2-(methylaminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 115270676
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid (CID 119185565) is 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid is CC1(C)CCCN1C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is RYBYCQBHXRMHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)10-3-11-17(16)14(18)9-6-12-4-7-13(8-5-12)15(19)20/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).