tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate

C23H33N3O3S — CID 142433818

IUPACtert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(C#N)cc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C23H33N3O3S/c1-21(2,3)29-20(27)26-11-9-23(10-12-26)14-17-8-7-16(15-24)13-18(17)19(23)25-30(28)22(4,5)6/h7-8,13,19,25H,9-12,14H2,1-6H3/t19-,30?/m1/s1
InChIKeyRNGJLYYTTIMONR-HZRSZRRBSA-N
MW431.60 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate

tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate (PubChem CID 142433818) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
PubChem CID142433818
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Nametert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(C#N)cc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C23H33N3O3S/c1-21(2,3)29-20(27)26-11-9-23(10-12-26)14-17-8-7-16(15-24)13-18(17)19(23)25-30(28)22(4,5)6/h7-8,13,19,25H,9-12,14H2,1-6H3/t19-,30?/m1/s1
InChIKeyRNGJLYYTTIMONR-HZRSZRRBSA-N
XLogP4.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

CID 167585761
CID 167585761
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-6-morpholin-4-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156636928
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate;(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 163922648
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146482780
tert-butyl (1S)-4-bromo-1-[[(R)-tert-butylsulfinyl]amino]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 178184121
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-3-fluorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 156636971
tert-butyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 167594368
methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
CID 171454761
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
(R)-N-[(1S)-6-(hydroxymethyl)-1'-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 165153703
tert-butyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155164146

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate (CID 142433818) is tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(C#N)cc1[C@H]2NS(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is RNGJLYYTTIMONR-HZRSZRRBSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-21(2,3)29-20(27)26-11-9-23(10-12-26)14-17-8-7-16(15-24)13-18(17)19(23)25-30(28)22(4,5)6/h7-8,13,19,25H,9-12,14H2,1-6H3/t19-,30?/m1/s1.
What are the key properties of tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142433818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).