tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate

C18H25N3O7 — CID 86612986

IUPACtert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H25N3O7/c1-18(2,3)28-17(22)19-9-6-13(7-10-19)8-11-27-14-4-5-15(20(23)24)16(12-14)21(25)26/h4-5,12-13H,6-11H2,1-3H3
InChIKeyKHPUAPZVFXWCSI-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 86612986) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
PubChem CID86612986
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Nametert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H25N3O7/c1-18(2,3)28-17(22)19-9-6-13(7-10-19)8-11-27-14-4-5-15(20(23)24)16(12-14)21(25)26/h4-5,12-13H,6-11H2,1-3H3
InChIKeyKHPUAPZVFXWCSI-UHFFFAOYSA-N
XLogP3.92
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.92
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-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
CID 151002696
tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane
CID 145192224
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate (CID 86612986) is tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is KHPUAPZVFXWCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-18(2,3)28-17(22)19-9-6-13(7-10-19)8-11-27-14-4-5-15(20(23)24)16(12-14)21(25)26/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86612986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).