(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione

C26H29ClN2O4 — CID 42192322

About (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione

(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione (PubChem CID 42192322) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
• PubChem CID: 42192322
• Molecular Formula: C26H29ClN2O4
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.18
• IUPAC Name: (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
• SMILES: CN1C(=O)C[C@](CC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(c2ccccc2Cl)C1=O
• InChI: InChI=1S/C26H29ClN2O4/c1-28-23(31)16-26(25(28)33,20-9-5-6-10-21(20)27)17-24(32)29-13-11-19(12-14-29)22(30)15-18-7-3-2-4-8-18/h2-10,19,22,30H,11-17H2,1H3/t22-,26-/m0/s1
• InChIKey: QIAZFNSPMUGCTK-NVQXNPDNSA-N
• XLogP: 3.20
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione (CID 42192322) is (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C[C@](CC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(c2ccccc2Cl)C1=O.

What is the InChIKey of (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione?

The InChIKey is QIAZFNSPMUGCTK-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-28-23(31)16-26(25(28)33,20-9-5-6-10-21(20)27)17-24(32)29-13-11-19(12-14-29)22(30)15-18-7-3-2-4-8-18/h2-10,19,22,30H,11-17H2,1H3/t22-,26-/m0/s1.

What are the key properties of (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione?

(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 468.98 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 42192322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).