2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid

C18H19NO3 — CID 58218542

IUPAC2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c20-18(21)13-15-5-4-12-19(15)14-8-10-17(11-9-14)22-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2,(H,20,21)/t15-/m0/s1
InChIKeyXETRETUMCDSZLL-HNNXBMFYSA-N
MW297.35 g/mol
LogP3.92
Rot. Bonds5

About 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid

2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid (PubChem CID 58218542) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid
PubChem CID58218542
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c20-18(21)13-15-5-4-12-19(15)14-8-10-17(11-9-14)22-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2,(H,20,21)/t15-/m0/s1
InChIKeyXETRETUMCDSZLL-HNNXBMFYSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic 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 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid (CID 58218542) is 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XETRETUMCDSZLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-18(21)13-15-5-4-12-19(15)14-8-10-17(11-9-14)22-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 297.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).