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

C35H53ClN4O3S — CID 163922648

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1[C@H]2NS(=O)C(C)(C)C.Cl.N[C@@H]1c2ccccc2CC12CCNCC2
InChIInChI=1S/C22H34N2O3S.C13H18N2.ClH/c1-20(2,3)27-19(25)24-13-11-22(12-14-24)15-16-9-7-8-10-17(16)18(22)23-28(26)21(4,5)6;14-12-11-4-2-1-3-10(11)9-13(12)5-7-15-8-6-13;/h7-10,18,23H,11-15H2,1-6H3;1-4,12,15H,5-9,14H2;1H/t18-,28?;12-;/m11./s1
InChIKeyWWWYFRRDDAUTEL-KJJLQKHXSA-N
MW645.35 g/mol
LogP6.39
Rot. Bonds2

About 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

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 (PubChem CID 163922648) has the molecular formula C35H53ClN4O3S and a molecular weight of 645.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163922648
Molecular FormulaC35H53ClN4O3S
Molecular Weight645.35 g/mol
Exact Mass644.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1[C@H]2NS(=O)C(C)(C)C.Cl.N[C@@H]1c2ccccc2CC12CCNCC2
InChIInChI=1S/C22H34N2O3S.C13H18N2.ClH/c1-20(2,3)27-19(25)24-13-11-22(12-14-24)15-16-9-7-8-10-17(16)18(22)23-28(26)21(4,5)6;14-12-11-4-2-1-3-10(11)9-13(12)5-7-15-8-6-13;/h7-10,18,23H,11-15H2,1-6H3;1-4,12,15H,5-9,14H2;1H/t18-,28?;12-;/m11./s1
InChIKeyWWWYFRRDDAUTEL-KJJLQKHXSA-N
XLogP6.39
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.35
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
2-methyl-N-[(1R)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
CID 156636998
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
CID 167585761
CID 167585761
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146482780
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-6-morpholin-4-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156636928
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl (1S)-4-bromo-1-[[(R)-tert-butylsulfinyl]amino]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 178184121
tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 142434061
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-3-fluorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 156636971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1[C@H]2NS(=O)C(C)(C)C.Cl.N[C@@H]1c2ccccc2CC12CCNCC2.
What is the InChIKey of 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?
The InChIKey is WWWYFRRDDAUTEL-KJJLQKHXSA-N. The full InChI is InChI=1S/C22H34N2O3S.C13H18N2.ClH/c1-20(2,3)27-19(25)24-13-11-22(12-14-24)15-16-9-7-8-10-17(16)18(22)23-28(26)21(4,5)6;14-12-11-4-2-1-3-10(11)9-13(12)5-7-15-8-6-13;/h7-10,18,23H,11-15H2,1-6H3;1-4,12,15H,5-9,14H2;1H/t18-,28?;12-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 645.35 g/mol, XLogP of 6.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163922648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).