5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid

C13H17NO2 — CID 117220857

IUPAC5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESCc1ccc(CN2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-10-4-5-11(12(8-10)13(15)16)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16)
InChIKeyQRTHQBZQHVZKGI-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.29
Rot. Bonds3

About 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid

5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid (PubChem CID 117220857) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
PubChem CID117220857
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESCc1ccc(CN2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-10-4-5-11(12(8-10)13(15)16)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16)
InChIKeyQRTHQBZQHVZKGI-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
2-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 130455530
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
CID 117220813
(3-methylphenyl)-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24725235
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The IUPAC name of 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid (CID 117220857) is 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid is Cc1ccc(CN2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The InChIKey is QRTHQBZQHVZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-4-5-11(12(8-10)13(15)16)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid?
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 117220857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).