methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C31H38F2N4O7 — CID 77169299

About methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 77169299) has the molecular formula C31H38F2N4O7 and a molecular weight of 616.66 g/mol. Its IUPAC name is methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 77169299
• Molecular Formula: C31H38F2N4O7
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.27
• IUPAC Name: methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• SMILES: C=CCOC1CCC1OC(=O)NC(C(=O)N1CC(Oc2nc3ccccc3nc2C(F)(F)C=C)CC1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C31H38F2N4O7/c1-7-15-42-22-13-14-23(22)44-29(40)36-25(30(3,4)5)27(38)37-17-18(16-21(37)28(39)41-6)43-26-24(31(32,33)8-2)34-19-11-9-10-12-20(19)35-26/h7-12,18,21-23,25H,1-2,13-17H2,3-6H3,(H,36,40)
• InChIKey: HWCZFZPQOHBINI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.30
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 methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 77169299) is methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=CCOC1CCC1OC(=O)NC(C(=O)N1CC(Oc2nc3ccccc3nc2C(F)(F)C=C)CC1C(=O)OC)C(C)(C)C.

What is the InChIKey of methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The InChIKey is HWCZFZPQOHBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O7/c1-7-15-42-22-13-14-23(22)44-29(40)36-25(30(3,4)5)27(38)37-17-18(16-21(37)28(39)41-6)43-26-24(31(32,33)8-2)34-19-11-9-10-12-20(19)35-26/h7-12,18,21-23,25H,1-2,13-17H2,3-6H3,(H,36,40).

What are the key properties of methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 616.66 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 77169299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).