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

C14H19NO2 — CID 55220247

IUPAC4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1(C)CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-14(2)8-3-9-15(14)10-11-4-6-12(7-5-11)13(16)17/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyOMYBFVHZBFFGDS-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.76
Rot. Bonds3

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

4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 55220247) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID55220247
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1(C)CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-14(2)8-3-9-15(14)10-11-4-6-12(7-5-11)13(16)17/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyOMYBFVHZBFFGDS-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63219949
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122032957
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 55163486
4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 122029124
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]aniline
CID 63215847
4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122032432
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615
4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219460
4-[[(2R)-2-methyl-2-pyrazolo[1,5-a]pyrimidin-7-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 125021982

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid (CID 55220247) is 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid is CC1(C)CCCN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is OMYBFVHZBFFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)8-3-9-15(14)10-11-4-6-12(7-5-11)13(16)17/h4-7H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 55220247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).