4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid

C24H28N2O3 — CID 166621031

IUPAC4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)c3ccc(N4CCCCC4)cc3)C2)cc1
InChIInChI=1S/C24H28N2O3/c27-23(20-8-10-22(11-9-20)25-13-2-1-3-14-25)26-15-12-19(17-26)16-18-4-6-21(7-5-18)24(28)29/h4-11,19H,1-3,12-17H2,(H,28,29)
InChIKeyXYJKTUABUULDMR-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.08
Rot. Bonds5

About 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 166621031) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID166621031
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)c3ccc(N4CCCCC4)cc3)C2)cc1
InChIInChI=1S/C24H28N2O3/c27-23(20-8-10-22(11-9-20)25-13-2-1-3-14-25)26-15-12-19(17-26)16-18-4-6-21(7-5-18)24(28)29/h4-11,19H,1-3,12-17H2,(H,28,29)
InChIKeyXYJKTUABUULDMR-UHFFFAOYSA-N
XLogP4.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 136527673
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
CID 174842373
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889126
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
1-(4-fluorobenzoyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 55657080
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 166621031) is 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCN(C(=O)c3ccc(N4CCCCC4)cc3)C2)cc1.
What is the InChIKey of 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is XYJKTUABUULDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-23(20-8-10-22(11-9-20)25-13-2-1-3-14-25)26-15-12-19(17-26)16-18-4-6-21(7-5-18)24(28)29/h4-11,19H,1-3,12-17H2,(H,28,29).
What are the key properties of 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 166621031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).