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'}

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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).