3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid

C11H11Cl2NO2 — CID 117050181

IUPAC3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2cc(Cl)cc(Cl)c2)CCNC1
InChIInChI=1S/C11H11Cl2NO2/c12-8-3-7(4-9(13)5-8)11(10(15)16)1-2-14-6-11/h3-5,14H,1-2,6H2,(H,15,16)
InChIKeySGHBKWNQDALVCH-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.31
Rot. Bonds2

About 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid

3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117050181) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117050181
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2cc(Cl)cc(Cl)c2)CCNC1
InChIInChI=1S/C11H11Cl2NO2/c12-8-3-7(4-9(13)5-8)11(10(15)16)1-2-14-6-11/h3-5,14H,1-2,6H2,(H,15,16)
InChIKeySGHBKWNQDALVCH-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid (CID 117050181) is 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(c2cc(Cl)cc(Cl)c2)CCNC1.
What is the InChIKey of 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SGHBKWNQDALVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c12-8-3-7(4-9(13)5-8)11(10(15)16)1-2-14-6-11/h3-5,14H,1-2,6H2,(H,15,16).
What are the key properties of 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid?
3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 260.12 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117050181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).