1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid

C25H29ClN2O2 — CID 123393657

IUPAC1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC#CC(Nc1ccc(C)c(CN2CCC(C(=O)O)C2)c1C)c1ccc(Cl)c(C)c1
InChIInChI=1S/C25H29ClN2O2/c1-5-6-24(19-8-9-22(26)17(3)13-19)27-23-10-7-16(2)21(18(23)4)15-28-12-11-20(14-28)25(29)30/h7-10,13,20,24,27H,11-12,14-15H2,1-4H3,(H,29,30)
InChIKeyBFZJCGXPYLJJSG-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.35
Rot. Bonds6

About 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 123393657) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID123393657
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC#CC(Nc1ccc(C)c(CN2CCC(C(=O)O)C2)c1C)c1ccc(Cl)c(C)c1
InChIInChI=1S/C25H29ClN2O2/c1-5-6-24(19-8-9-22(26)17(3)13-19)27-23-10-7-16(2)21(18(23)4)15-28-12-11-20(14-28)25(29)30/h7-10,13,20,24,27H,11-12,14-15H2,1-4H3,(H,29,30)
InChIKeyBFZJCGXPYLJJSG-UHFFFAOYSA-N
XLogP5.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 67329621
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82214306
1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53340317
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
[(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214761
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 123393657) is 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid is CC#CC(Nc1ccc(C)c(CN2CCC(C(=O)O)C2)c1C)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BFZJCGXPYLJJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-5-6-24(19-8-9-22(26)17(3)13-19)27-23-10-7-16(2)21(18(23)4)15-28-12-11-20(14-28)25(29)30/h7-10,13,20,24,27H,11-12,14-15H2,1-4H3,(H,29,30).
What are the key properties of 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 424.97 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(4-chloro-3-methylphenyl)but-2-ynylamino]-2,6-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123393657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).