tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile

C44H62BF7N4O6Si — CID 159173406

About tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile

tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile (PubChem CID 159173406) has the molecular formula C44H62BF7N4O6Si and a molecular weight of 914.89 g/mol. Its IUPAC name is tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile.

Molecular Properties

• Compound Name: tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile
• PubChem CID: 159173406
• Molecular Formula: C44H62BF7N4O6Si
• Molecular Weight: 914.89 g/mol
• Exact Mass: 914.44
• IUPAC Name: tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile
• SMILES: CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)cc(F)c3)C[C@H]2CC1C#N.CCOCC.COC1C[C@@H]2C[C@]2(c2cc(F)cc(F)c2)CN1C(=O)OC(C)(C)C.C[Si](C)(C)C#N.FB(F)F
• InChI: InChI=1S/C18H20F2N2O2.C18H23F2NO3.C4H9NSi.C4H10O.BF3/c1-17(2,3)24-16(23)22-10-18(8-12(18)6-15(22)9-21)11-4-13(19)7-14(20)5-11;1-17(2,3)24-16(22)21-10-18(9-12(18)7-15(21)23-4)11-5-13(19)8-14(20)6-11;1-6(2,3)4-5;1-3-5-4-2;2-1(3)4/h4-5,7,12,15H,6,8,10H2,1-3H3;5-6,8,12,15H,7,9-10H2,1-4H3;1-3H3;3-4H2,1-2H3;/t2*12-,15?,18-;;;/m11.../s1
• InChIKey: KLYYWSKSTIBQMR-AJNFGSIMSA-N
• XLogP: 10.90
• TPSA: 125.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.89
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile?

The IUPAC name of tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile (CID 159173406) is tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile.

What is the SMILES notation for tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile?

The canonical SMILES for tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile is CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)cc(F)c3)C[C@H]2CC1C#N.CCOCC.COC1C[C@@H]2C[C@]2(c2cc(F)cc(F)c2)CN1C(=O)OC(C)(C)C.C[Si](C)(C)C#N.FB(F)F.

What is the InChIKey of tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile?

The InChIKey is KLYYWSKSTIBQMR-AJNFGSIMSA-N. The full InChI is InChI=1S/C18H20F2N2O2.C18H23F2NO3.C4H9NSi.C4H10O.BF3/c1-17(2,3)24-16(23)22-10-18(8-12(18)6-15(22)9-21)11-4-13(19)7-14(20)5-11;1-17(2,3)24-16(22)21-10-18(9-12(18)7-15(21)23-4)11-5-13(19)8-14(20)6-11;1-6(2,3)4-5;1-3-5-4-2;2-1(3)4/h4-5,7,12,15H,6,8,10H2,1-3H3;5-6,8,12,15H,7,9-10H2,1-4H3;1-3H3;3-4H2,1-2H3;/t2*12-,15?,18-;;;/m11.../s1.

What are the key properties of tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile?

tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile has a molecular weight of 914.89 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile is sourced from PubChem (CID 159173406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).