3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid

C16H21NO3 — CID 56904595

IUPAC3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
SMILESCCCC(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO3/c1-2-4-15(18)17-8-7-13(11-17)9-12-5-3-6-14(10-12)16(19)20/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,20)
InChIKeyPBDMCWGBRJPVDY-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.58
Rot. Bonds5

About 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid

3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid (PubChem CID 56904595) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
PubChem CID56904595
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
SMILESCCCC(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO3/c1-2-4-15(18)17-8-7-13(11-17)9-12-5-3-6-14(10-12)16(19)20/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,20)
InChIKeyPBDMCWGBRJPVDY-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
3-[[1-[3-[ethyl(methyl)amino]propanoyl]pyrrolidin-3-yl]methyl]benzamide
CID 86283537
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
3-[[(3R)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl]benzamide
CID 95724298
3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56882018
3-[[(3R)-1-[2-[cyclopentyl(methyl)amino]acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95728061
3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72853332
3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56890617
4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56910343
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid (CID 56904595) is 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid is CCCC(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid?
The InChIKey is PBDMCWGBRJPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-4-15(18)17-8-7-13(11-17)9-12-5-3-6-14(10-12)16(19)20/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid?
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 56904595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).