tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate

C21H29F3N2O4 — CID 74974822

IUPACtert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate
SMILESCC(=NOCCOC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O4/c1-15(16-5-7-17(8-6-16)21(22,23)24)25-29-14-13-28-18-9-11-26(12-10-18)19(27)30-20(2,3)4/h5-8,18H,9-14H2,1-4H3
InChIKeyXZGBUFSBTCAMQN-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate (PubChem CID 74974822) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate
PubChem CID74974822
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate
SMILESCC(=NOCCOC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O4/c1-15(16-5-7-17(8-6-16)21(22,23)24)25-29-14-13-28-18-9-11-26(12-10-18)19(27)30-20(2,3)4/h5-8,18H,9-14H2,1-4H3
InChIKeyXZGBUFSBTCAMQN-UHFFFAOYSA-N
XLogP4.86
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-[2-(2-fluoro-3-hydroxyphenoxy)ethoxy]piperidine-1-carboxylate
CID 171083364
2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethanol
CID 173297287
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethoxy]acetic acid
CID 139578894
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 4-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171081523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate (CID 74974822) is tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate is CC(=NOCCOC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate?
The InChIKey is XZGBUFSBTCAMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O4/c1-15(16-5-7-17(8-6-16)21(22,23)24)25-29-14-13-28-18-9-11-26(12-10-18)19(27)30-20(2,3)4/h5-8,18H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.86, 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-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 74974822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).