tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate

C21H30N2O5 — CID 151002696

IUPACtert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
SMILESC=C(C)c1cc([N+](=O)[O-])ccc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O5/c1-15(2)18-14-17(23(25)26)6-7-19(18)27-13-10-16-8-11-22(12-9-16)20(24)28-21(3,4)5/h6-7,14,16H,1,8-13H2,2-5H3
InChIKeyLULFGCMXERGJAD-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 151002696) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
PubChem CID151002696
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
SMILESC=C(C)c1cc([N+](=O)[O-])ccc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O5/c1-15(2)18-14-17(23(25)26)6-7-19(18)27-13-10-16-8-11-22(12-9-16)20(24)28-21(3,4)5/h6-7,14,16H,1,8-13H2,2-5H3
InChIKeyLULFGCMXERGJAD-UHFFFAOYSA-N
XLogP5.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate
CID 178001694
tert-butyl 4-[3-[(6-nitro-1H-benzimidazol-2-yl)oxy]propyl]piperidine-1-carboxylate
CID 71630032
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate (CID 151002696) is tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate is C=C(C)c1cc([N+](=O)[O-])ccc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is LULFGCMXERGJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-15(2)18-14-17(23(25)26)6-7-19(18)27-13-10-16-8-11-22(12-9-16)20(24)28-21(3,4)5/h6-7,14,16H,1,8-13H2,2-5H3.
What are the key properties of tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 151002696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).