tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

C18H20F3NO3 — CID 142434181

IUPACtert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)c(F)c(F)c1C2=O
InChIInChI=1S/C18H20F3NO3/c1-17(2,3)25-16(24)22-6-4-18(5-7-22)9-10-8-11(19)13(20)14(21)12(10)15(18)23/h8H,4-7,9H2,1-3H3
InChIKeyUGWDVDFMVMFPFQ-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.86
Rot. Bonds

About tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (PubChem CID 142434181) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
PubChem CID142434181
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Nametert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)c(F)c(F)c1C2=O
InChIInChI=1S/C18H20F3NO3/c1-17(2,3)25-16(24)22-6-4-18(5-7-22)9-10-8-11(19)13(20)14(21)12(10)15(18)23/h8H,4-7,9H2,1-3H3
InChIKeyUGWDVDFMVMFPFQ-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl 3-fluoro-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146485823
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156626381
tert-butyl 6-fluoro-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;ethane
CID 144753701
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 5,6-difluorospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10087410
tert-butyl 4-methylidene-8-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 146542247
tert-butyl 2-methoxy-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 14371816
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (CID 142434181) is tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)c(F)c(F)c1C2=O.
What is the InChIKey of tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is UGWDVDFMVMFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-17(2,3)25-16(24)22-6-4-18(5-7-22)9-10-8-11(19)13(20)14(21)12(10)15(18)23/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142434181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).