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

C21H25FN4O7 — CID 89434339

IUPACtert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc(N)cc2F)c1[N+](=O)[O-]
InChIInChI=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
InChIKeyBOKZJBFNZGQGHX-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.18
Rot. Bonds4

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 Nametert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID89434339
Molecular FormulaC21H25FN4O7
Molecular Weight464.45 g/mol
Exact Mass464.17
IUPAC Nametert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc(N)cc2F)c1[N+](=O)[O-]
InChIInChI=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
InChIKeyBOKZJBFNZGQGHX-UHFFFAOYSA-N
XLogP5.18
TPSA147.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).