3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride

C23H30ClN3O3 — CID 120759279

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120759279) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
• PubChem CID: 120759279
• Molecular Formula: C23H30ClN3O3
• Molecular Weight: 431.96 g/mol
• Exact Mass: 431.20
• IUPAC Name: 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
• SMILES: COc1cc(OC)cc(N2CCC(N3C[C@@H](CN)[C@H](c4ccccc4)C3)C2=O)c1.Cl
• InChI: InChI=1S/C23H29N3O3.ClH/c1-28-19-10-18(11-20(12-19)29-2)26-9-8-22(23(26)27)25-14-17(13-24)21(15-25)16-6-4-3-5-7-16;/h3-7,10-12,17,21-22H,8-9,13-15,24H2,1-2H3;1H/t17-,21+,22?;/m1./s1
• InChIKey: LALGHEFEGMPAPC-UMPKJOMMSA-N
• XLogP: 2.91
• TPSA: 68.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.96
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?

The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride (CID 120759279) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride.

What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?

The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride is COc1cc(OC)cc(N2CCC(N3C[C@@H](CN)[C@H](c4ccccc4)C3)C2=O)c1.Cl.

What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?

The InChIKey is LALGHEFEGMPAPC-UMPKJOMMSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-28-19-10-18(11-20(12-19)29-2)26-9-8-22(23(26)27)25-14-17(13-24)21(15-25)16-6-4-3-5-7-16;/h3-7,10-12,17,21-22H,8-9,13-15,24H2,1-2H3;1H/t17-,21+,22?;/m1./s1.

What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120759279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).