tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate

C16H24N4O5 — CID 169188280

IUPACtert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H24N4O5/c1-16(2,3)25-15(21)19-8-6-18(7-9-19)10-11-24-14-5-4-13(12-17-14)20(22)23/h4-5,12H,6-11H2,1-3H3
InChIKeyIMYHHJCRYVMTQX-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.92
Rot. Bonds5

About tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate (PubChem CID 169188280) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
PubChem CID169188280
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nametert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H24N4O5/c1-16(2,3)25-15(21)19-8-6-18(7-9-19)10-11-24-14-5-4-13(12-17-14)20(22)23/h4-5,12H,6-11H2,1-3H3
InChIKeyIMYHHJCRYVMTQX-UHFFFAOYSA-N
XLogP1.92
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 66728670
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084020
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate (CID 169188280) is tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate?
The InChIKey is IMYHHJCRYVMTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-16(2,3)25-15(21)19-8-6-18(7-9-19)10-11-24-14-5-4-13(12-17-14)20(22)23/h4-5,12H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 169188280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).