Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

C₂₀H₂₃ClFN₃O₃ — CID 177114781

About Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 177114781) has the molecular formula C₂₀H₂₃ClFN₃O₃ and a molecular weight of 407.87 g/mol. Its IUPAC name is butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

• Compound Name: Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
• PubChem CID: 177114781
• Molecular Formula: C₂₀H₂₃ClFN₃O₃
• Molecular Weight: 407.87 g/mol
• Exact Mass: 407.14
• IUPAC Name: butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
• SMILES: CCCCOC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3)c(=O)n21
• InChI: InChI=1S/C20H23ClFN3O3/c1-3-4-7-28-20(27)16-6-5-15-17(21)24-18(19(26)25(15)16)23-11-13-8-12(2)9-14(22)10-13/h8-10,16H,3-7,11H2,1-2H3,(H,23,24)/t16-/m0/s1
• InChIKey: QDFLUABBZSOPCH-INIZCTEOSA-N
• XLogP: 3.79
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.87
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

The IUPAC name of Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (CID 177114781) is butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

What is the SMILES notation for Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

The canonical SMILES for Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is CCCCOC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3)c(=O)n21.

What is the InChIKey of Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

The InChIKey is QDFLUABBZSOPCH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-3-4-7-28-20(27)16-6-5-15-17(21)24-18(19(26)25(15)16)23-11-13-8-12(2)9-14(22)10-13/h8-10,16H,3-7,11H2,1-2H3,(H,23,24)/t16-/m0/s1.

What are the key properties of Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 407.87 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl (6S)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 177114781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177114781 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.