3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid

C18H16N2O3 — CID 89480712

IUPAC3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2cccc(OC3CCN(C(=O)O)C3)c2)c1
InChIInChI=1S/C18H16N2O3/c19-11-13-3-1-4-14(9-13)15-5-2-6-16(10-15)23-17-7-8-20(12-17)18(21)22/h1-6,9-10,17H,7-8,12H2,(H,21,22)
InChIKeyUTQAUCNNIFVAND-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.36
Rot. Bonds3

About 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid

3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 89480712) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID89480712
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2cccc(OC3CCN(C(=O)O)C3)c2)c1
InChIInChI=1S/C18H16N2O3/c19-11-13-3-1-4-14(9-13)15-5-2-6-16(10-15)23-17-7-8-20(12-17)18(21)22/h1-6,9-10,17H,7-8,12H2,(H,21,22)
InChIKeyUTQAUCNNIFVAND-UHFFFAOYSA-N
XLogP3.36
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid (CID 89480712) is 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid is N#Cc1cccc(-c2cccc(OC3CCN(C(=O)O)C3)c2)c1.
What is the InChIKey of 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is UTQAUCNNIFVAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-11-13-3-1-4-14(9-13)15-5-2-6-16(10-15)23-17-7-8-20(12-17)18(21)22/h1-6,9-10,17H,7-8,12H2,(H,21,22).
What are the key properties of 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid?
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89480712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).