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

C18H15Cl4NO2 — CID 3402821

IUPAC1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl4NO2/c19-11-4-5-12(14(21)9-11)17(10-3-6-13(20)15(22)8-10)23-7-1-2-16(23)18(24)25/h3-6,8-9,16-17H,1-2,7H2,(H,24,25)
InChIKeyBTCQZSIMKGSOTM-UHFFFAOYSA-N
MW419.14 g/mol
LogP5.94
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3402821) has the molecular formula C18H15Cl4NO2 and a molecular weight of 419.14 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3402821
Molecular FormulaC18H15Cl4NO2
Molecular Weight419.14 g/mol
Exact Mass416.99
IUPAC Name1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl4NO2/c19-11-4-5-12(14(21)9-11)17(10-3-6-13(20)15(22)8-10)23-7-1-2-16(23)18(24)25/h3-6,8-9,16-17H,1-2,7H2,(H,24,25)
InChIKeyBTCQZSIMKGSOTM-UHFFFAOYSA-N
XLogP5.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.14
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3940889
1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908923
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3910221
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(2,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042077
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4541327
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3402821) is 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BTCQZSIMKGSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4NO2/c19-11-4-5-12(14(21)9-11)17(10-3-6-13(20)15(22)8-10)23-7-1-2-16(23)18(24)25/h3-6,8-9,16-17H,1-2,7H2,(H,24,25).
What are the key properties of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 419.14 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3402821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).