tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C23H31ClN2O3 — CID 89128244

IUPACtert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESC=C(NC(C)=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C23H31ClN2O3/c1-14-11-17-18(15(2)25-16(3)27)13-23(19(17)12-20(14)24)7-9-26(10-8-23)21(28)29-22(4,5)6/h11-12,18H,2,7-10,13H2,1,3-6H3,(H,25,27)
InChIKeyMAFLBXAAAREZKA-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 89128244) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID89128244
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Nametert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESC=C(NC(C)=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C23H31ClN2O3/c1-14-11-17-18(15(2)25-16(3)27)13-23(19(17)12-20(14)24)7-9-26(10-8-23)21(28)29-22(4,5)6/h11-12,18H,2,7-10,13H2,1,3-6H3,(H,25,27)
InChIKeyMAFLBXAAAREZKA-UHFFFAOYSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 143445770
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 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902
tert-butyl 1-[2-[acetyl(methyl)amino]propan-2-yl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 71127102
tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 58026194
tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 58026249
tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
CID 143183909
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 89128244) is tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is C=C(NC(C)=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21.
What is the InChIKey of tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is MAFLBXAAAREZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-14-11-17-18(15(2)25-16(3)27)13-23(19(17)12-20(14)24)7-9-26(10-8-23)21(28)29-22(4,5)6/h11-12,18H,2,7-10,13H2,1,3-6H3,(H,25,27).
What are the key properties of tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 418.97 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 89128244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).