9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate

C33H31N3O6 — CID 176729821

About 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate (PubChem CID 176729821) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate
• PubChem CID: 176729821
• Molecular Formula: C33H31N3O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.22
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1N(Cc1ccccc1[N+](=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H31N3O6/c1-33(2,3)42-31(37)34-28-17-9-11-19-30(28)35(20-22-12-4-10-18-29(22)36(39)40)32(38)41-21-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h4-19,27H,20-21H2,1-3H3,(H,34,37)
• InChIKey: FORWDGDUGXXPAT-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate (CID 176729821) is 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1N(Cc1ccccc1[N+](=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate?

The InChIKey is FORWDGDUGXXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-33(2,3)42-31(37)34-28-17-9-11-19-30(28)35(20-22-12-4-10-18-29(22)36(39)40)32(38)41-21-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h4-19,27H,20-21H2,1-3H3,(H,34,37).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate has a molecular weight of 565.63 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 176729821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).