tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate

C22H27ClN2O2 — CID 58026249

IUPACtert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
SMILESC/C(C#N)=C1/CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C22H27ClN2O2/c1-14-10-16-17(15(2)13-24)12-22(18(16)11-19(14)23)6-8-25(9-7-22)20(26)27-21(3,4)5/h10-11H,6-9,12H2,1-5H3/b17-15+
InChIKeyLIXINBUNWKWUGS-BMRADRMJSA-N
MW386.92 g/mol
LogP5.62
Rot. Bonds

About tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate

tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate (PubChem CID 58026249) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
PubChem CID58026249
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Nametert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
SMILESC/C(C#N)=C1/CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C22H27ClN2O2/c1-14-10-16-17(15(2)13-24)12-22(18(16)11-19(14)23)6-8-25(9-7-22)20(26)27-21(3,4)5/h10-11H,6-9,12H2,1-5H3/b17-15+
InChIKeyLIXINBUNWKWUGS-BMRADRMJSA-N
XLogP5.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 143445770
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902
tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 58026194
tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 89128244
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
bis(tert-butyl 1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate);bis(N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide);dihydrochloride
CID 159483122
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 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
CID 162442039
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate (CID 58026249) is tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate is C/C(C#N)=C1/CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21.
What is the InChIKey of tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate?
The InChIKey is LIXINBUNWKWUGS-BMRADRMJSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-14-10-16-17(15(2)13-24)12-22(18(16)11-19(14)23)6-8-25(9-7-22)20(26)27-21(3,4)5/h10-11H,6-9,12H2,1-5H3/b17-15+.
What are the key properties of tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate?
tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate has a molecular weight of 386.92 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58026249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).