1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride

C71H73Cl2F12N9O16 — CID 160734832

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride
SMILESC#CC#CC#CC.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@H]1CN[C@H](C(=O)OC)C1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H25F4N3O6.C18H17F4N3O4.C12H7ClF4N2O.C11H19NO5.C7H4.ClH/c1-6-23(26,27)17-18(29-15-9-12(35-20(24)25)7-8-14(15)28-17)34-13-10-16(19(31)33-5)30(11-13)21(32)36-22(2,3)4;1-3-18(21,22)14-15(28-10-7-13(23-8-10)16(26)27-2)25-12-6-9(29-17(19)20)4-5-11(12)24-14;1-2-12(16,17)9-10(13)19-8-5-6(20-11(14)15)3-4-7(8)18-9;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-3-5-7-6-4-2;/h6-9,13,16,20H,1,10-11H2,2-5H3;3-6,10,13,17,23H,1,7-8H2,2H3;2-5,11H,1H2;7-8,13H,5-6H2,1-4H3;1H,2H3;1H/t13-,16+;10-,13+;;7-,8+;;/m11.1../s1
InChIKeyVKCOBFALBQGOJH-HZCRZRRDSA-N
MW1607.29 g/mol
LogP12.99
Rot. Bonds19

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 160734832) has the molecular formula C71H73Cl2F12N9O16 and a molecular weight of 1607.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID160734832
Molecular FormulaC71H73Cl2F12N9O16
Molecular Weight1607.29 g/mol
Exact Mass1605.44
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride
SMILESC#CC#CC#CC.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@H]1CN[C@H](C(=O)OC)C1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H25F4N3O6.C18H17F4N3O4.C12H7ClF4N2O.C11H19NO5.C7H4.ClH/c1-6-23(26,27)17-18(29-15-9-12(35-20(24)25)7-8-14(15)28-17)34-13-10-16(19(31)33-5)30(11-13)21(32)36-22(2,3)4;1-3-18(21,22)14-15(28-10-7-13(23-8-10)16(26)27-2)25-12-6-9(29-17(19)20)4-5-11(12)24-14;1-2-12(16,17)9-10(13)19-8-5-6(20-11(14)15)3-4-7(8)18-9;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-3-5-7-6-4-2;/h6-9,13,16,20H,1,10-11H2,2-5H3;3-6,10,13,17,23H,1,7-8H2,2H3;2-5,11H,1H2;7-8,13H,5-6H2,1-4H3;1H,2H3;1H/t13-,16+;10-,13+;;7-,8+;;/m11.1../s1
InChIKeyVKCOBFALBQGOJH-HZCRZRRDSA-N
XLogP12.99
TPSA293.73 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.29
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 90442335
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 90442334
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 90442337
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 160532317
(2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 162101891
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
CID 159559240
CID 159559240
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride (CID 160734832) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride is C#CC#CC#CC.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@H]1CN[C@H](C(=O)OC)C1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is VKCOBFALBQGOJH-HZCRZRRDSA-N. The full InChI is InChI=1S/C23H25F4N3O6.C18H17F4N3O4.C12H7ClF4N2O.C11H19NO5.C7H4.ClH/c1-6-23(26,27)17-18(29-15-9-12(35-20(24)25)7-8-14(15)28-17)34-13-10-16(19(31)33-5)30(11-13)21(32)36-22(2,3)4;1-3-18(21,22)14-15(28-10-7-13(23-8-10)16(26)27-2)25-12-6-9(29-17(19)20)4-5-11(12)24-14;1-2-12(16,17)9-10(13)19-8-5-6(20-11(14)15)3-4-7(8)18-9;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-3-5-7-6-4-2;/h6-9,13,16,20H,1,10-11H2,2-5H3;3-6,10,13,17,23H,1,7-8H2,2H3;2-5,11H,1H2;7-8,13H,5-6H2,1-4H3;1H,2H3;1H/t13-,16+;10-,13+;;7-,8+;;/m11.1../s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 1607.29 g/mol, XLogP of 12.99, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;3-chloro-6-(difluoromethoxy)-2-(1,1-difluoroprop-2-enyl)quinoxaline;hepta-1,3,5-triyne;methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 160734832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).