4-methyl-3-pyrrolidin-3-ylbenzoic acid

C12H15NO2 — CID 170156424

IUPAC4-methyl-3-pyrrolidin-3-ylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C1CCNC1
InChIInChI=1S/C12H15NO2/c1-8-2-3-9(12(14)15)6-11(8)10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyDQQNBHCIOKFRJE-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.77
Rot. Bonds2

About 4-methyl-3-pyrrolidin-3-ylbenzoic acid

4-methyl-3-pyrrolidin-3-ylbenzoic acid (PubChem CID 170156424) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-methyl-3-pyrrolidin-3-ylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-pyrrolidin-3-ylbenzoic acid
PubChem CID170156424
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-methyl-3-pyrrolidin-3-ylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C1CCNC1
InChIInChI=1S/C12H15NO2/c1-8-2-3-9(12(14)15)6-11(8)10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyDQQNBHCIOKFRJE-UHFFFAOYSA-N
XLogP1.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-pyrrolidin-3-ylbenzoic acid
CID 84790540
acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767
3-(5-bromo-2-methylphenyl)pyrrolidine
CID 82388123
3-(5-fluoro-2-methylphenyl)pyrrolidine;hydrochloride
CID 169498179
4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
CID 79731598
[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate
CID 171785454
(2-methylpiperidin-1-yl)-(4-methyl-3-piperidin-4-ylphenyl)methanone
CID 171361858
(3-methylpiperidin-1-yl)-(4-methyl-3-piperidin-4-ylphenyl)methanone
CID 171361860
2-pyrrolidin-3-ylpyridine-4-carboxylic acid
CID 115018963
4-methyl-N-(oxolan-3-yl)-3-piperidin-4-ylbenzamide;hydrochloride
CID 171361833
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
CID 91212770
4-(4-methylpiperidin-3-yl)benzoic acid
CID 165482617

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyrrolidin-3-ylbenzoic acid?
The IUPAC name of 4-methyl-3-pyrrolidin-3-ylbenzoic acid (CID 170156424) is 4-methyl-3-pyrrolidin-3-ylbenzoic acid.
What is the SMILES notation for 4-methyl-3-pyrrolidin-3-ylbenzoic acid?
The canonical SMILES for 4-methyl-3-pyrrolidin-3-ylbenzoic acid is Cc1ccc(C(=O)O)cc1C1CCNC1.
What is the InChIKey of 4-methyl-3-pyrrolidin-3-ylbenzoic acid?
The InChIKey is DQQNBHCIOKFRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-2-3-9(12(14)15)6-11(8)10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-pyrrolidin-3-ylbenzoic acid?
4-methyl-3-pyrrolidin-3-ylbenzoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyrrolidin-3-ylbenzoic acid is sourced from PubChem (CID 170156424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).