tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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

C33H39F3N4O7 — CID 161257265

About tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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

tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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 (PubChem CID 161257265) has the molecular formula C33H39F3N4O7 and a molecular weight of 660.69 g/mol. Its IUPAC name is tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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.

Molecular Properties

• Compound Name: tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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
• PubChem CID: 161257265
• Molecular Formula: C33H39F3N4O7
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.28
• IUPAC Name: tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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
• SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@H]1CO.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@H]1C2
• InChI: InChI=1S/C21H18F3N3O4.C12H21NO3/c22-10-4-14(23)12(15(24)5-10)6-25-20(30)13-7-26-8-16-9-1-2-11(3-9)27(16)21(31)17(26)19(29)18(13)28;1-12(2,3)16-11(15)13-9-5-4-8(6-9)10(13)7-14/h4-5,7,9,11,16,29H,1-3,6,8H2,(H,25,30);8-10,14H,4-7H2,1-3H3/t9-,11+,16-;8-,9+,10-/m11/s1
• InChIKey: VCBXCTSDWUMJDA-MWYDBHHASA-N
• XLogP: 3.67
• TPSA: 141.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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?

The IUPAC name of tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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 (CID 161257265) is tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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.

What is the SMILES notation for tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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?

The canonical SMILES for tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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 is CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@H]1CO.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@H]1C2.

What is the InChIKey of tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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?

The InChIKey is VCBXCTSDWUMJDA-MWYDBHHASA-N. The full InChI is InChI=1S/C21H18F3N3O4.C12H21NO3/c22-10-4-14(23)12(15(24)5-10)6-25-20(30)13-7-26-8-16-9-1-2-11(3-9)27(16)21(31)17(26)19(29)18(13)28;1-12(2,3)16-11(15)13-9-5-4-8(6-9)10(13)7-14/h4-5,7,9,11,16,29H,1-3,6,8H2,(H,25,30);8-10,14H,4-7H2,1-3H3/t9-,11+,16-;8-,9+,10-/m11/s1.

What are the key properties of tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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?

tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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 has a molecular weight of 660.69 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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 is sourced from PubChem (CID 161257265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).