1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

C23H27Cl2N3O2 — CID 120748803

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (PubChem CID 120748803) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• PubChem CID: 120748803
• Molecular Formula: C23H27Cl2N3O2
• Molecular Weight: 448.39 g/mol
• Exact Mass: 447.15
• IUPAC Name: 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• SMILES: Cc1ccc(-c2cnc(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)o2)cc1.Cl.Cl
• InChI: InChI=1S/C23H25N3O2.2ClH/c1-16-7-9-18(10-8-16)21-13-25-22(28-21)11-12-23(27)26-14-19(20(24)15-26)17-5-3-2-4-6-17;;/h2-10,13,19-20H,11-12,14-15,24H2,1H3;2*1H/t19-,20+;;/m0../s1
• InChIKey: HCPYAYWVUMBSND-HUQPAIQZSA-N
• XLogP: 4.38
• TPSA: 72.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.39
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (CID 120748803) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is Cc1ccc(-c2cnc(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)o2)cc1.Cl.Cl.

What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The InChIKey is HCPYAYWVUMBSND-HUQPAIQZSA-N. The full InChI is InChI=1S/C23H25N3O2.2ClH/c1-16-7-9-18(10-8-16)21-13-25-22(28-21)11-12-23(27)26-14-19(20(24)15-26)17-5-3-2-4-6-17;;/h2-10,13,19-20H,11-12,14-15,24H2,1H3;2*1H/t19-,20+;;/m0../s1.

What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride has a molecular weight of 448.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120748803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).