2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate

C32H40N4O9 — CID 169223919

About 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate

2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate (PubChem CID 169223919) has the molecular formula C32H40N4O9 and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate
• PubChem CID: 169223919
• Molecular Formula: C32H40N4O9
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.28
• IUPAC Name: 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate
• SMILES: CC(C)(C)NC(=O)OC(C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C12CC3CC(CC(OCCOC(=O)Oc4ccc([N+](=O)[O-])cc4)(C3)C1)C2
• InChI: InChI=1S/C32H40N4O9/c1-30(2,3)34-28(38)45-26(27(37)35-23(17-33)11-21-12-25(21)35)31-13-19-10-20(14-31)16-32(15-19,18-31)43-9-8-42-29(39)44-24-6-4-22(5-7-24)36(40)41/h4-7,19-21,23,25-26H,8-16,18H2,1-3H3,(H,34,38)/t19?,20?,21-,23+,25+,26?,31?,32?/m1/s1
• InChIKey: DRSYQYRAEIJASB-UPHQKCMESA-N
• XLogP: 4.87
• TPSA: 170.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate?

The IUPAC name of 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate (CID 169223919) is 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate?

The canonical SMILES for 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate is CC(C)(C)NC(=O)OC(C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C12CC3CC(CC(OCCOC(=O)Oc4ccc([N+](=O)[O-])cc4)(C3)C1)C2.

What is the InChIKey of 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate?

The InChIKey is DRSYQYRAEIJASB-UPHQKCMESA-N. The full InChI is InChI=1S/C32H40N4O9/c1-30(2,3)34-28(38)45-26(27(37)35-23(17-33)11-21-12-25(21)35)31-13-19-10-20(14-31)16-32(15-19,18-31)43-9-8-42-29(39)44-24-6-4-22(5-7-24)36(40)41/h4-7,19-21,23,25-26H,8-16,18H2,1-3H3,(H,34,38)/t19?,20?,21-,23+,25+,26?,31?,32?/m1/s1.

What are the key properties of 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate?

2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate has a molecular weight of 624.69 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 169223919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).