tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate

C17H25N3O5 — CID 97173308

IUPACtert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(21)19-10-5-4-6-13(19)9-11-24-15-8-7-14(12-18-15)20(22)23/h7-8,12-13H,4-6,9-11H2,1-3H3/t13-/m1/s1
InChIKeyUPJDKOXACRBIMJ-CYBMUJFWSA-N
MW351.40 g/mol
LogP3.55
Rot. Bonds5

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

tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate (PubChem CID 97173308) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
PubChem CID97173308
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(21)19-10-5-4-6-13(19)9-11-24-15-8-7-14(12-18-15)20(22)23/h7-8,12-13H,4-6,9-11H2,1-3H3/t13-/m1/s1
InChIKeyUPJDKOXACRBIMJ-CYBMUJFWSA-N
XLogP3.55
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 97173311
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl 2-[2-(2-chloro-6-methylpyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 71634410
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate (CID 97173308) is tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is UPJDKOXACRBIMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(21)19-10-5-4-6-13(19)9-11-24-15-8-7-14(12-18-15)20(22)23/h7-8,12-13H,4-6,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).