3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid

C16H23NO2 — CID 122028646

IUPAC3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCC(C)CC1CCCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-12(2)9-15-7-4-8-17(15)11-13-5-3-6-14(10-13)16(18)19/h3,5-6,10,12,15H,4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyKNRXOWUIWQFFIW-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.40
Rot. Bonds5

About 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid

3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 122028646) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID122028646
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCC(C)CC1CCCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-12(2)9-15-7-4-8-17(15)11-13-5-3-6-14(10-13)16(18)19/h3,5-6,10,12,15H,4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyKNRXOWUIWQFFIW-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122029381
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 110901980
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
N-[1-(1-benzylpyrrolidin-2-yl)butan-2-yl]-2-methylpropanamide
CID 71048572
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 122028646) is 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid is CC(C)CC1CCCN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is KNRXOWUIWQFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)9-15-7-4-8-17(15)11-13-5-3-6-14(10-13)16(18)19/h3,5-6,10,12,15H,4,7-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid?
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).