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

C14H22F3NO4 — CID 104928364

IUPACtert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CCOCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO4/c1-13(2,3)22-12(20)18-6-4-11(19)10(8-18)5-7-21-9-14(15,16)17/h10H,4-9H2,1-3H3
InChIKeyOVZPJRDGXQYKJE-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.78
Rot. Bonds4

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

tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate (PubChem CID 104928364) has the molecular formula C14H22F3NO4 and a molecular weight of 325.33 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
PubChem CID104928364
Molecular FormulaC14H22F3NO4
Molecular Weight325.33 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CCOCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO4/c1-13(2,3)22-12(20)18-6-4-11(19)10(8-18)5-7-21-9-14(15,16)17/h10H,4-9H2,1-3H3
InChIKeyOVZPJRDGXQYKJE-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 5-oxo-9-oxa-2-azaspiro[5.5]undecane-2-carboxylate
CID 137945341
Ethyl 3-(2-ethoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate
CID 12582759
Ethyl 3-(1-(t-butoxycarbonyl)-piperidin-4-yl)-2.2-difluoropropionate
CID 21180691
Butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 67203438
1-O-tert-butyl 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate
CID 70958184
1-O-(2-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) piperidine-1,4-dicarboxylate
CID 70958375
Tert-butyl 4-(2,2-difluoropropanoyloxymethyl)piperidine-1-carboxylate
CID 71232324
Tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-fluoropiperidine-1-carboxylate
CID 170321253
Tert-butyl 4-(3-ethoxy-3-oxopropyl)-2-fluoropiperidine-1-carboxylate
CID 174447624
Tert-butyl 4-(3-ethoxy-2-fluoro-3-oxopropyl)piperidine-1-carboxylate
CID 174447626
Tert-butyl 3,3-difluoro-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 175538277
Tert-butyl 4-(3-ethoxy-1,1-difluoro-3-oxopropyl)piperidine-1-carboxylate
CID 49759157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate (CID 104928364) is tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(CCOCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is OVZPJRDGXQYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO4/c1-13(2,3)22-12(20)18-6-4-11(19)10(8-18)5-7-21-9-14(15,16)17/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 104928364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).