(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one

C20H20N2O2 — CID 66708727

IUPAC(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)C#Cc1cccc(N)c1
InChIInChI=1S/C20H20N2O2/c1-22-19(24)13-17(15-7-3-2-4-8-15)20(22)18(23)11-10-14-6-5-9-16(21)12-14/h2-9,12,17-18,20,23H,13,21H2,1H3/t17-,18?,20-/m1/s1
InChIKeyYCHKUWINSQIPDI-IMBCPYESSA-N
MW320.39 g/mol
LogP2.00
Rot. Bonds2

About (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one

(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 66708727) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID66708727
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)C#Cc1cccc(N)c1
InChIInChI=1S/C20H20N2O2/c1-22-19(24)13-17(15-7-3-2-4-8-15)20(22)18(23)11-10-14-6-5-9-16(21)12-14/h2-9,12,17-18,20,23H,13,21H2,1H3/t17-,18?,20-/m1/s1
InChIKeyYCHKUWINSQIPDI-IMBCPYESSA-N
XLogP2.00
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one 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 (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 66708727) is (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)C#Cc1cccc(N)c1.
What is the InChIKey of (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is YCHKUWINSQIPDI-IMBCPYESSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-22-19(24)13-17(15-7-3-2-4-8-15)20(22)18(23)11-10-14-6-5-9-16(21)12-14/h2-9,12,17-18,20,23H,13,21H2,1H3/t17-,18?,20-/m1/s1.
What are the key properties of (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 320.39 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 66708727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).