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

C21H29F3N2O4 — CID 91122191

IUPACtert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate
SMILESC=C(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/h5-8,18,25H,1,9-14H2,2-4H3
InChIKeyNAZWKVPSAWYKED-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.61
Rot. Bonds7

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

tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate (PubChem CID 91122191) 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]ethenylamino]oxyethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate
PubChem CID91122191
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate
SMILESC=C(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/h5-8,18,25H,1,9-14H2,2-4H3
InChIKeyNAZWKVPSAWYKED-UHFFFAOYSA-N
XLogP4.61
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate (CID 91122191) is tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate is C=C(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]ethenylamino]oxyethoxy]piperidine-1-carboxylate?
The InChIKey is NAZWKVPSAWYKED-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/h5-8,18,25H,1,9-14H2,2-4H3.
What are the key properties of tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 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]ethenylamino]oxyethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 91122191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).