(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid

C14H15NO6 — CID 90480171

IUPAC(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIInChI=1S/C14H15NO6/c1-7(16)8-2-3-12(10(4-8)13(17)18)21-9-5-11(14(19)20)15-6-9/h2-4,9,11,15H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-,11+/m1/s1
InChIKeyKAZFDFAPKWRBAV-KOLCDFICSA-N
MW293.28 g/mol
LogP0.78
Rot. Bonds5

About (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 90480171) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID90480171
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIInChI=1S/C14H15NO6/c1-7(16)8-2-3-12(10(4-8)13(17)18)21-9-5-11(14(19)20)15-6-9/h2-4,9,11,15H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-,11+/m1/s1
InChIKeyKAZFDFAPKWRBAV-KOLCDFICSA-N
XLogP0.78
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid (CID 90480171) is (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid is CC(=O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1.
What is the InChIKey of (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is KAZFDFAPKWRBAV-KOLCDFICSA-N. The full InChI is InChI=1S/C14H15NO6/c1-7(16)8-2-3-12(10(4-8)13(17)18)21-9-5-11(14(19)20)15-6-9/h2-4,9,11,15H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90480171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).