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

C14H19NO2 — CID 79680062

IUPAC4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
SMILESCC1CCCN1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-11-3-2-9-15(11)10-8-12-4-6-13(7-5-12)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyBPBBHLBHFIQIJW-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.41
Rot. Bonds4

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

4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid (PubChem CID 79680062) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
PubChem CID79680062
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
SMILESCC1CCCN1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-11-3-2-9-15(11)10-8-12-4-6-13(7-5-12)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyBPBBHLBHFIQIJW-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029347
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
CID 59752145
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate
CID 118558225
4-[4-(2-methylpiperidin-1-yl)butyl]phenol
CID 82187998
1-(4-methylphenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-one
CID 62612304
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
CID 141238596
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 24966051

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid (CID 79680062) is 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid is CC1CCCN1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid?
The InChIKey is BPBBHLBHFIQIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-3-2-9-15(11)10-8-12-4-6-13(7-5-12)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid?
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid is sourced from PubChem (CID 79680062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).