(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one

C22H24ClFN2O3 — CID 26317065

About (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 26317065) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 26317065
• Molecular Formula: C22H24ClFN2O3
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.15
• IUPAC Name: (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
• SMILES: Cc1ccc(CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)cc1F
• InChI: InChI=1S/C22H24ClFN2O3/c1-14-2-3-15(8-19(14)24)12-26-17(4-5-22(26)27)6-7-25-11-16-9-20-21(10-18(16)23)29-13-28-20/h2-3,8-10,17,25H,4-7,11-13H2,1H3/t17-/m0/s1
• InChIKey: SLJJMBMGYZQEMJ-KRWDZBQOSA-N
• XLogP: 4.19
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one (CID 26317065) is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)cc1F.

What is the InChIKey of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

The InChIKey is SLJJMBMGYZQEMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14-2-3-15(8-19(14)24)12-26-17(4-5-22(26)27)6-7-25-11-16-9-20-21(10-18(16)23)29-13-28-20/h2-3,8-10,17,25H,4-7,11-13H2,1H3/t17-/m0/s1.

What are the key properties of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 418.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 26317065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).