tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine

C66H70F12N8O18 — CID 158274364

About tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine

tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine (PubChem CID 158274364) has the molecular formula C66H70F12N8O18 and a molecular weight of 1491.30 g/mol. Its IUPAC name is tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine
• PubChem CID: 158274364
• Molecular Formula: C66H70F12N8O18
• Molecular Weight: 1491.30 g/mol
• Exact Mass: 1490.46
• IUPAC Name: tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine
• SMILES: C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C(F)C2F)[C@@H]1CN.COC(=O)c1occ(C(=O)OC)c(=O)c1OC.COc1c2n(cc(C(=O)O)c1=O)C[C@H]1[C@H]3C[C@H](C(F)C3F)N1C2=O.NCc1c(F)cc(F)cc1F.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3C[C@@H](C(F)C3F)[C@@H]1C2
• InChI: InChI=1S/C21H16F5N3O4.C15H14F2N2O5.C12H20F2N2O2.C10H10O7.C7H6F3N.CH4/c22-7-1-11(23)9(12(24)2-7)4-27-20(32)10-5-28-6-14-8-3-13(16(26)15(8)25)29(14)21(33)17(28)19(31)18(10)30;1-24-13-11-14(21)19-7-2-5(9(16)10(7)17)8(19)4-18(11)3-6(12(13)20)15(22)23;1-12(2,3)18-11(17)16-7-4-6(8(16)5-15)9(13)10(7)14;1-14-7-6(11)5(9(12)15-2)4-17-8(7)10(13)16-3;8-4-1-6(9)5(3-11)7(10)2-4;/h1-2,5,8,13-16,31H,3-4,6H2,(H,27,32);3,5,7-10H,2,4H2,1H3,(H,22,23);6-10H,4-5,15H2,1-3H3;4H,1-3H3;1-2H,3,11H2;1H4/t8-,13-,14+,15?,16?;5-,7-,8+,9?,10?;6-,7-,8+,9?,10?;;;/m111.../s1
• InChIKey: GJKQIEFAICBXHK-BTZXYFSXSA-N
• XLogP: 6.31
• TPSA: 354.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.30
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

The IUPAC name of tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine (CID 158274364) is tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine.

What is the SMILES notation for tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

The canonical SMILES for tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine is C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C(F)C2F)[C@@H]1CN.COC(=O)c1occ(C(=O)OC)c(=O)c1OC.COc1c2n(cc(C(=O)O)c1=O)C[C@H]1[C@H]3C[C@H](C(F)C3F)N1C2=O.NCc1c(F)cc(F)cc1F.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3C[C@@H](C(F)C3F)[C@@H]1C2.

What is the InChIKey of tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

The InChIKey is GJKQIEFAICBXHK-BTZXYFSXSA-N. The full InChI is InChI=1S/C21H16F5N3O4.C15H14F2N2O5.C12H20F2N2O2.C10H10O7.C7H6F3N.CH4/c22-7-1-11(23)9(12(24)2-7)4-27-20(32)10-5-28-6-14-8-3-13(16(26)15(8)25)29(14)21(33)17(28)19(31)18(10)30;1-24-13-11-14(21)19-7-2-5(9(16)10(7)17)8(19)4-18(11)3-6(12(13)20)15(22)23;1-12(2,3)18-11(17)16-7-4-6(8(16)5-15)9(13)10(7)14;1-14-7-6(11)5(9(12)15-2)4-17-8(7)10(13)16-3;8-4-1-6(9)5(3-11)7(10)2-4;/h1-2,5,8,13-16,31H,3-4,6H2,(H,27,32);3,5,7-10H,2,4H2,1H3,(H,22,23);6-10H,4-5,15H2,1-3H3;4H,1-3H3;1-2H,3,11H2;1H4/t8-,13-,14+,15?,16?;5-,7-,8+,9?,10?;6-,7-,8+,9?,10?;;;/m111.../s1.

What are the key properties of tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine has a molecular weight of 1491.30 g/mol, XLogP of 6.31, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,4R)-3-(aminomethyl)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,11R,12R)-13,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R)-13,14-difluoro-5-methoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylic acid;dimethyl 3-methoxy-4-oxopyran-2,5-dicarboxylate;methane;(2,4,6-trifluorophenyl)methanamine is sourced from PubChem (CID 158274364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).