1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid

C11H11Cl2NO2 — CID 83734455

IUPAC1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C11H11Cl2NO2/c12-9-2-1-8(5-10(9)13)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyYFQDFLNYWPENSQ-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.90
Rot. Bonds2

About 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid

1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 83734455) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID83734455
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C11H11Cl2NO2/c12-9-2-1-8(5-10(9)13)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyYFQDFLNYWPENSQ-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid (CID 83734455) is 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YFQDFLNYWPENSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c12-9-2-1-8(5-10(9)13)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16).
What are the key properties of 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 260.12 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83734455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).