1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride

C22H27ClN2O2 — CID 120748137

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120748137) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
• PubChem CID: 120748137
• Molecular Formula: C22H27ClN2O2
• Molecular Weight: 386.92 g/mol
• Exact Mass: 386.18
• IUPAC Name: 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
• SMILES: Cc1ccc(C)c(C(=O)CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
• InChI: InChI=1S/C22H26N2O2.ClH/c1-15-8-9-16(2)18(12-15)21(25)10-11-22(26)24-13-19(20(23)14-24)17-6-4-3-5-7-17;/h3-9,12,19-20H,10-11,13-14,23H2,1-2H3;1H/t19-,20+;/m0./s1
• InChIKey: OOJAFCPDFTZQFB-CMXBXVFLSA-N
• XLogP: 3.64
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.92
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride?

The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride (CID 120748137) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride.

What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride?

The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride is Cc1ccc(C)c(C(=O)CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl.

What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride?

The InChIKey is OOJAFCPDFTZQFB-CMXBXVFLSA-N. The full InChI is InChI=1S/C22H26N2O2.ClH/c1-15-8-9-16(2)18(12-15)21(25)10-11-22(26)24-13-19(20(23)14-24)17-6-4-3-5-7-17;/h3-9,12,19-20H,10-11,13-14,23H2,1-2H3;1H/t19-,20+;/m0./s1.

What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride?

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120748137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).