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

C16H16F2N4O5 — CID 155586563

IUPACtert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C16H16F2N4O5/c1-16(2,3)27-15(23)21-8-4-5-9(12(18)11(8)17)26-10-6-7-20-14(19)13(10)22(24)25/h4-7H,1-3H3,(H2,19,20)(H,21,23)
InChIKeyVLZYZTVRGYQLSD-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.99
Rot. Bonds4

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

tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate (PubChem CID 155586563) has the molecular formula C16H16F2N4O5 and a molecular weight of 382.32 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
PubChem CID155586563
Molecular FormulaC16H16F2N4O5
Molecular Weight382.32 g/mol
Exact Mass382.11
IUPAC Nametert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C16H16F2N4O5/c1-16(2,3)27-15(23)21-8-4-5-9(12(18)11(8)17)26-10-6-7-20-14(19)13(10)22(24)25/h4-7H,1-3H3,(H2,19,20)(H,21,23)
InChIKeyVLZYZTVRGYQLSD-UHFFFAOYSA-N
XLogP3.99
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(trifluoromethyl)phenyl]carbamate
CID 155586353
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate
CID 155586386
tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89434339
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59853072
4-(4-aminophenoxy)-3-nitropyridin-2-amine;ethane
CID 91101107
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
4-(3-fluorophenoxy)-3-nitropyridin-2-amine
CID 141144009
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91504380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate (CID 155586563) is tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])c(F)c1F.
What is the InChIKey of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate?
The InChIKey is VLZYZTVRGYQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O5/c1-16(2,3)27-15(23)21-8-4-5-9(12(18)11(8)17)26-10-6-7-20-14(19)13(10)22(24)25/h4-7H,1-3H3,(H2,19,20)(H,21,23).
What are the key properties of tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate?
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate has a molecular weight of 382.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate is sourced from PubChem (CID 155586563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).