tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine

C16H25N3O5 — CID 175294004

IUPACtert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1cnccc1OCC1CCNCC1
InChIInChI=1S/C11H15N3O3.C5H10O2/c15-14(16)10-7-13-6-3-11(10)17-8-9-1-4-12-5-2-9;1-5(2,3)7-4-6/h3,6-7,9,12H,1-2,4-5,8H2;4H,1-3H3
InChIKeyDMHBHJVYVDIAKQ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine

tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine (PubChem CID 175294004) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine.

Molecular Properties

Compound Nametert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine
PubChem CID175294004
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nametert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1cnccc1OCC1CCNCC1
InChIInChI=1S/C11H15N3O3.C5H10O2/c15-14(16)10-7-13-6-3-11(10)17-8-9-1-4-12-5-2-9;1-5(2,3)7-4-6/h3,6-7,9,12H,1-2,4-5,8H2;4H,1-3H3
InChIKeyDMHBHJVYVDIAKQ-UHFFFAOYSA-N
XLogP2.33
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175294003
4-(piperidin-4-ylmethoxy)-3-(trifluoromethyl)pyridine
CID 166105232
3-bromo-4-(piperidin-4-ylmethoxy)pyridine
CID 104779217
3-methyl-4-(piperidin-4-ylmethoxy)pyridine;dihydrochloride
CID 154582386
tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
CID 174965302
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
3-nitro-4-piperidin-4-yloxypyridine;hydrochloride
CID 68908820
tert-butyl formate;4-[(4-fluorophenoxy)methyl]piperidine
CID 175274802
4-fluoro-3-(piperidin-4-ylmethoxy)pyridine
CID 142361424
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
3-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-4-amine
CID 79719980
tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 174819152

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine?
The IUPAC name of tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine (CID 175294004) is tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine.
What is the SMILES notation for tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine?
The canonical SMILES for tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine is CC(C)(C)OC=O.O=[N+]([O-])c1cnccc1OCC1CCNCC1.
What is the InChIKey of tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine?
The InChIKey is DMHBHJVYVDIAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.C5H10O2/c15-14(16)10-7-13-6-3-11(10)17-8-9-1-4-12-5-2-9;1-5(2,3)7-4-6/h3,6-7,9,12H,1-2,4-5,8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine?
tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine has a molecular weight of 339.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine is sourced from PubChem (CID 175294004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).