tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate

C17H17F3N4O6 — CID 155586386

IUPACtert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])c(OC(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O6/c1-16(2,3)30-15(25)23-9-4-5-10(12(8-9)29-17(18,19)20)28-11-6-7-22-14(21)13(11)24(26)27/h4-8H,1-3H3,(H2,21,22)(H,23,25)
InChIKeyIOLUGHWUYKMUDX-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate (PubChem CID 155586386) has the molecular formula C17H17F3N4O6 and a molecular weight of 430.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate
PubChem CID155586386
Molecular FormulaC17H17F3N4O6
Molecular Weight430.34 g/mol
Exact Mass430.11
IUPAC Nametert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])c(OC(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O6/c1-16(2,3)30-15(25)23-9-4-5-10(12(8-9)29-17(18,19)20)28-11-6-7-22-14(21)13(11)24(26)27/h4-8H,1-3H3,(H2,21,22)(H,23,25)
InChIKeyIOLUGHWUYKMUDX-UHFFFAOYSA-N
XLogP4.61
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
CID 155586353
tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89434339
tert-butyl N-[3-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 59588862
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine
CID 159975113
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59853072
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
4-(4-aminophenoxy)-3-nitropyridin-2-amine;ethane
CID 91101107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate (CID 155586386) is tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])c(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is IOLUGHWUYKMUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O6/c1-16(2,3)30-15(25)23-9-4-5-10(12(8-9)29-17(18,19)20)28-11-6-7-22-14(21)13(11)24(26)27/h4-8H,1-3H3,(H2,21,22)(H,23,25).
What are the key properties of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 430.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 155586386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).