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

C18H16Cl3NO2 — CID 3923869

IUPAC1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO2/c19-12-4-1-3-11(9-12)17(14-7-6-13(20)10-15(14)21)22-8-2-5-16(22)18(23)24/h1,3-4,6-7,9-10,16-17H,2,5,8H2,(H,23,24)
InChIKeyCHKAEXNFEAIXOU-UHFFFAOYSA-N
MW384.69 g/mol
LogP5.29
Rot. Bonds4

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

1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3923869) has the molecular formula C18H16Cl3NO2 and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3923869
Molecular FormulaC18H16Cl3NO2
Molecular Weight384.69 g/mol
Exact Mass383.02
IUPAC Name1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO2/c19-12-4-1-3-11(9-12)17(14-7-6-13(20)10-15(14)21)22-8-2-5-16(22)18(23)24/h1,3-4,6-7,9-10,16-17H,2,5,8H2,(H,23,24)
InChIKeyCHKAEXNFEAIXOU-UHFFFAOYSA-N
XLogP5.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3940889
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(3-chlorophenyl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3468242
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3910221
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
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-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3923869) is 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CHKAEXNFEAIXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO2/c19-12-4-1-3-11(9-12)17(14-7-6-13(20)10-15(14)21)22-8-2-5-16(22)18(23)24/h1,3-4,6-7,9-10,16-17H,2,5,8H2,(H,23,24).
What are the key properties of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.69 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3923869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).