1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid

C20H21Cl2NO2 — CID 3908923

IUPAC1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)c(C)c1
InChIInChI=1S/C20H21Cl2NO2/c1-12-5-7-15(13(2)10-12)19(14-6-8-16(21)17(22)11-14)23-9-3-4-18(23)20(24)25/h5-8,10-11,18-19H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyBPHUWFGLVGJZNB-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.25
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3908923) has the molecular formula C20H21Cl2NO2 and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3908923
Molecular FormulaC20H21Cl2NO2
Molecular Weight378.30 g/mol
Exact Mass377.09
IUPAC Name1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)c(C)c1
InChIInChI=1S/C20H21Cl2NO2/c1-12-5-7-15(13(2)10-12)19(14-6-8-16(21)17(22)11-14)23-9-3-4-18(23)20(24)25/h5-8,10-11,18-19H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyBPHUWFGLVGJZNB-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4665663
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3876108
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3658896
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3908923) is 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)c(C)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BPHUWFGLVGJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO2/c1-12-5-7-15(13(2)10-12)19(14-6-8-16(21)17(22)11-14)23-9-3-4-18(23)20(24)25/h5-8,10-11,18-19H,3-4,9H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 378.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3908923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).