(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride

C23H32Cl2N2O3 — CID 67802463

About (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride

(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride (PubChem CID 67802463) has the molecular formula C23H32Cl2N2O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 67802463
• Molecular Formula: C23H32Cl2N2O3
• Molecular Weight: 455.43 g/mol
• Exact Mass: 454.18
• IUPAC Name: (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride
• SMILES: COc1ccc(C(C)C)cc1CN[C@@H]1C(c2ccccc2)N[C@H](C)[C@@H]1C(=O)O.Cl.Cl
• InChI: InChI=1S/C23H30N2O3.2ClH/c1-14(2)17-10-11-19(28-4)18(12-17)13-24-22-20(23(26)27)15(3)25-21(22)16-8-6-5-7-9-16;;/h5-12,14-15,20-22,24-25H,13H2,1-4H3,(H,26,27);2*1H/t15-,20+,21?,22+;;/m1../s1
• InChIKey: OHPLEXZVUJVXGL-MVDPMWDDSA-N
• XLogP: 4.55
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride (CID 67802463) is (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride is COc1ccc(C(C)C)cc1CN[C@@H]1C(c2ccccc2)N[C@H](C)[C@@H]1C(=O)O.Cl.Cl.

What is the InChIKey of (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride?

The InChIKey is OHPLEXZVUJVXGL-MVDPMWDDSA-N. The full InChI is InChI=1S/C23H30N2O3.2ClH/c1-14(2)17-10-11-19(28-4)18(12-17)13-24-22-20(23(26)27)15(3)25-21(22)16-8-6-5-7-9-16;;/h5-12,14-15,20-22,24-25H,13H2,1-4H3,(H,26,27);2*1H/t15-,20+,21?,22+;;/m1../s1.

What are the key properties of (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride?

(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 67802463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).