tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate

C37H50F2N4O7 — CID 118159959

About tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (PubChem CID 118159959) has the molecular formula C37H50F2N4O7 and a molecular weight of 700.82 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 118159959
• Molecular Formula: C37H50F2N4O7
• Molecular Weight: 700.82 g/mol
• Exact Mass: 700.36
• IUPAC Name: tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H50F2N4O7/c1-11-14-21-18-26(21)49-34(46)42-30(35(4,5)6)32(44)43-20-27(23(13-3)28(43)33(45)50-36(7,8)9)48-31-29(37(38,39)17-12-2)40-24-16-15-22(47-10)19-25(24)41-31/h11-12,15-16,19,21,23,26-28,30H,1-2,13-14,17-18,20H2,3-10H3,(H,42,46)/t21-,23-,26-,27+,28+,30-/m1/s1
• InChIKey: LGCIGCIIXIKPPW-SNEWYVJZSA-N
• XLogP: 6.74
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.82
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (CID 118159959) is tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is C=CC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

The InChIKey is LGCIGCIIXIKPPW-SNEWYVJZSA-N. The full InChI is InChI=1S/C37H50F2N4O7/c1-11-14-21-18-26(21)49-34(46)42-30(35(4,5)6)32(44)43-20-27(23(13-3)28(43)33(45)50-36(7,8)9)48-31-29(37(38,39)17-12-2)40-24-16-15-22(47-10)19-25(24)41-31/h11-12,15-16,19,21,23,26-28,30H,1-2,13-14,17-18,20H2,3-10H3,(H,42,46)/t21-,23-,26-,27+,28+,30-/m1/s1.

What are the key properties of tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 700.82 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118159959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).