[6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate

C22H27F3N4O5S — CID 168978436

About [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate

[6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate (PubChem CID 168978436) has the molecular formula C22H27F3N4O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate
• PubChem CID: 168978436
• Molecular Formula: C22H27F3N4O5S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.17
• IUPAC Name: [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N(CC1CC1)[C@@H]1CCN(c2ccc3nc(OS(=O)(=O)C(F)(F)F)cnc3c2)C1
• InChI: InChI=1S/C22H27F3N4O5S/c1-21(2,3)33-20(30)29(12-14-4-5-14)16-8-9-28(13-16)15-6-7-17-18(10-15)26-11-19(27-17)34-35(31,32)22(23,24)25/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3/t16-/m1/s1
• InChIKey: AIDBBSONBJEWJE-MRXNPFEDSA-N
• XLogP: 4.08
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate?

The IUPAC name of [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate (CID 168978436) is [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(CC1CC1)[C@@H]1CCN(c2ccc3nc(OS(=O)(=O)C(F)(F)F)cnc3c2)C1.

What is the InChIKey of [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate?

The InChIKey is AIDBBSONBJEWJE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27F3N4O5S/c1-21(2,3)33-20(30)29(12-14-4-5-14)16-8-9-28(13-16)15-6-7-17-18(10-15)26-11-19(27-17)34-35(31,32)22(23,24)25/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3/t16-/m1/s1.

What are the key properties of [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate?

[6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate has a molecular weight of 516.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3R)-3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]quinoxalin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 168978436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).