4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid

C20H23NO2 — CID 122032957

IUPAC4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1(Cc2ccccc2)CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO2/c1-20(14-16-6-3-2-4-7-16)12-5-13-21(20)15-17-8-10-18(11-9-17)19(22)23/h2-4,6-11H,5,12-15H2,1H3,(H,22,23)
InChIKeyVGGRCUWCAJXVGD-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.98
Rot. Bonds5

About 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid

4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 122032957) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID122032957
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1(Cc2ccccc2)CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO2/c1-20(14-16-6-3-2-4-7-16)12-5-13-21(20)15-17-8-10-18(11-9-17)19(22)23/h2-4,6-11H,5,12-15H2,1H3,(H,22,23)
InChIKeyVGGRCUWCAJXVGD-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154798112
[(2R)-1-benzyl-2-methylpiperidin-2-yl]methanol
CID 97184583
1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea
CID 99703649
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
N-[4-[(1-benzyl-2-methylpyrrolidin-2-yl)methylamino]cyclohexyl]acetamide
CID 119034343
4-[[(2R)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]phenol
CID 99859032
(1-benzyl-2-methylazetidin-2-yl)methanol
CID 53343747
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
CID 118093412

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid (CID 122032957) is 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid is CC1(Cc2ccccc2)CCCN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is VGGRCUWCAJXVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(14-16-6-3-2-4-7-16)12-5-13-21(20)15-17-8-10-18(11-9-17)19(22)23/h2-4,6-11H,5,12-15H2,1H3,(H,22,23).
What are the key properties of 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid?
4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122032957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).