2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate

C24H32N2O7S — CID 175497405

About 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate

2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate (PubChem CID 175497405) has the molecular formula C24H32N2O7S and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate
• PubChem CID: 175497405
• Molecular Formula: C24H32N2O7S
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate
• SMILES: CC(C)(C)OC(=O)NC12CC3CC(C1)CC(SCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)(C3)C2
• InChI: InChI=1S/C24H32N2O7S/c1-22(2,3)33-20(27)25-23-11-16-10-17(12-23)14-24(13-16,15-23)34-9-8-31-21(28)32-19-6-4-18(5-7-19)26(29)30/h4-7,16-17H,8-15H2,1-3H3,(H,25,27)
• InChIKey: HIWFZUOVXKNKRB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate?

The IUPAC name of 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate (CID 175497405) is 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate?

The canonical SMILES for 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate is CC(C)(C)OC(=O)NC12CC3CC(C1)CC(SCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)(C3)C2.

What is the InChIKey of 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate?

The InChIKey is HIWFZUOVXKNKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O7S/c1-22(2,3)33-20(27)25-23-11-16-10-17(12-23)14-24(13-16,15-23)34-9-8-31-21(28)32-19-6-4-18(5-7-19)26(29)30/h4-7,16-17H,8-15H2,1-3H3,(H,25,27).

What are the key properties of 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate?

2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate has a molecular weight of 492.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]sulfanyl]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 175497405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).