1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C21H25NO2 — CID 122046108

IUPAC1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(-c2ccc(CN3CCC(C)(C(=O)O)C3)cc2)c1
InChIInChI=1S/C21H25NO2/c1-15-10-16(2)12-19(11-15)18-6-4-17(5-7-18)13-22-9-8-21(3,14-22)20(23)24/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,23,24)
InChIKeyGBHZUAKWWCWKOD-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.27
Rot. Bonds4

About 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046108) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046108
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(-c2ccc(CN3CCC(C)(C(=O)O)C3)cc2)c1
InChIInChI=1S/C21H25NO2/c1-15-10-16(2)12-19(11-15)18-6-4-17(5-7-18)13-22-9-8-21(3,14-22)20(23)24/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,23,24)
InChIKeyGBHZUAKWWCWKOD-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064263
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63148115
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046301
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 104823891
1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046318
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529613

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046108) is 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(C)cc(-c2ccc(CN3CCC(C)(C(=O)O)C3)cc2)c1.
What is the InChIKey of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GBHZUAKWWCWKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-10-16(2)12-19(11-15)18-6-4-17(5-7-18)13-22-9-8-21(3,14-22)20(23)24/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,23,24).
What are the key properties of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).