tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H25FN4O7 — CID 89434339

About tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 89434339) has the molecular formula C21H25FN4O7 and a molecular weight of 464.45 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 89434339
• Molecular Formula: C21H25FN4O7
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.17
• IUPAC Name: tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc(N)cc2F)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H25FN4O7/c1-20(2,3)32-18(27)25(19(28)33-21(4,5)6)17-16(26(29)30)15(9-10-24-17)31-14-8-7-12(23)11-13(14)22/h7-11H,23H2,1-6H3
• InChIKey: BOKZJBFNZGQGHX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 147.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 89434339) is tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc(N)cc2F)c1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is BOKZJBFNZGQGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O7/c1-20(2,3)32-18(27)25(19(28)33-21(4,5)6)17-16(26(29)30)15(9-10-24-17)31-14-8-7-12(23)11-13(14)22/h7-11H,23H2,1-6H3.

What are the key properties of tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 464.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 89434339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).