2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate

C26H34N2O10 — CID 154803626

About 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate

2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate (PubChem CID 154803626) has the molecular formula C26H34N2O10 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
• PubChem CID: 154803626
• Molecular Formula: C26H34N2O10
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
• SMILES: O=C(NCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C26H34N2O10/c29-25(37-19-24-22-5-3-1-2-4-6-23(22)24)27-11-12-33-13-14-34-15-16-35-17-18-36-26(30)38-21-9-7-20(8-10-21)28(31)32/h7-10,22-24H,3-6,11-19H2,(H,27,29)/t22-,23+,24?
• InChIKey: BVZOGCXKPKMYGZ-VSGJHWFKSA-N
• XLogP: 3.33
• TPSA: 144.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	3.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

The IUPAC name of 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate (CID 154803626) is 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

The canonical SMILES for 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate is O=C(NCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12.

What is the InChIKey of 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

The InChIKey is BVZOGCXKPKMYGZ-VSGJHWFKSA-N. The full InChI is InChI=1S/C26H34N2O10/c29-25(37-19-24-22-5-3-1-2-4-6-23(22)24)27-11-12-33-13-14-34-15-16-35-17-18-36-26(30)38-21-9-7-20(8-10-21)28(31)32/h7-10,22-24H,3-6,11-19H2,(H,27,29)/t22-,23+,24?.

What are the key properties of 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate has a molecular weight of 534.56 g/mol, XLogP of 3.33, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 154803626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).