(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid

C12H12N2O3 — CID 54582800

IUPAC(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccccc1O[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C12H12N2O3/c13-6-8-3-1-2-4-11(8)17-9-5-10(12(15)16)14-7-9/h1-4,9-10,14H,5,7H2,(H,15,16)/t9-,10-/m0/s1
InChIKeyBQIYKHJGQFLHJL-UWVGGRQHSA-N
MW232.24 g/mol
LogP0.75
Rot. Bonds3

About (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 54582800) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid
PubChem CID54582800
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccccc1O[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C12H12N2O3/c13-6-8-3-1-2-4-11(8)17-9-5-10(12(15)16)14-7-9/h1-4,9-10,14H,5,7H2,(H,15,16)/t9-,10-/m0/s1
InChIKeyBQIYKHJGQFLHJL-UWVGGRQHSA-N
XLogP0.75
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid (CID 54582800) is (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid is N#Cc1ccccc1O[C@@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is BQIYKHJGQFLHJL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-6-8-3-1-2-4-11(8)17-9-5-10(12(15)16)14-7-9/h1-4,9-10,14H,5,7H2,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54582800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).