3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid

C11H12ClNO3 — CID 84702837

IUPAC3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(Oc2ccccc2Cl)CCNC1
InChIInChI=1S/C11H12ClNO3/c12-8-3-1-2-4-9(8)16-11(10(14)15)5-6-13-7-11/h1-4,13H,5-7H2,(H,14,15)
InChIKeyKNRNLYIPIIZKDM-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.54
Rot. Bonds3

About 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid

3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid (PubChem CID 84702837) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid
PubChem CID84702837
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(Oc2ccccc2Cl)CCNC1
InChIInChI=1S/C11H12ClNO3/c12-8-3-1-2-4-9(8)16-11(10(14)15)5-6-13-7-11/h1-4,13H,5-7H2,(H,14,15)
InChIKeyKNRNLYIPIIZKDM-UHFFFAOYSA-N
XLogP1.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid (CID 84702837) is 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid is O=C(O)C1(Oc2ccccc2Cl)CCNC1.
What is the InChIKey of 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid?
The InChIKey is KNRNLYIPIIZKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-8-3-1-2-4-9(8)16-11(10(14)15)5-6-13-7-11/h1-4,13H,5-7H2,(H,14,15).
What are the key properties of 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid?
3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid has a molecular weight of 241.67 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 84702837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).