3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid

C13H18N2O2 — CID 117011884

IUPAC3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2CCC(N)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C13H18N2O2/c1-9-3-4-11(10(2)7-9)15-6-5-13(14,8-15)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeySVLQGCFORSQKEN-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.30
Rot. Bonds2

About 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid

3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117011884) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117011884
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2CCC(N)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C13H18N2O2/c1-9-3-4-11(10(2)7-9)15-6-5-13(14,8-15)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeySVLQGCFORSQKEN-UHFFFAOYSA-N
XLogP1.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
CID 117011872
4-amino-1-(2,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117011771
4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
CID 117011802
3-amino-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 117011902
3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324469
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393
3-amino-1-(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325108
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325295
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
3-amino-1-(2,6-dimethylphenyl)piperidine-3-carboxylic acid
CID 117011842

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117011884) is 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc(N2CCC(N)(C(=O)O)C2)c(C)c1.
What is the InChIKey of 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SVLQGCFORSQKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-3-4-11(10(2)7-9)15-6-5-13(14,8-15)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117011884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).