tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C19H31N3O3S2 — CID 146537254

IUPACtert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1scnc1[C@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C19H31N3O3S2/c1-17(2,3)25-16(23)22-9-7-19(8-10-22)11-13-14(20-12-26-13)15(19)21-27(24)18(4,5)6/h12,15,21H,7-11H2,1-6H3/t15-,27-/m1/s1
InChIKeyORPBPYPXZIPORF-YVORESIASA-N
MW413.61 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 146537254) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID146537254
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC Nametert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1scnc1[C@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C19H31N3O3S2/c1-17(2,3)25-16(23)22-9-7-19(8-10-22)11-13-14(20-12-26-13)15(19)21-27(24)18(4,5)6/h12,15,21H,7-11H2,1-6H3/t15-,27-/m1/s1
InChIKeyORPBPYPXZIPORF-YVORESIASA-N
XLogP3.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 135337344
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433800
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433927
tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433990
tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434093
tert-butyl (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434131
tert-butyl (6S)-6-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148045745
tert-butyl 6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148797222
tert-butyl 4-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 149048268
(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
CID 155089408
(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
CID 155089444
tert-butyl (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155095740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 146537254) is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1scnc1[C@H]2N[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is ORPBPYPXZIPORF-YVORESIASA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-17(2,3)25-16(23)22-9-7-19(8-10-22)11-13-14(20-12-26-13)15(19)21-27(24)18(4,5)6/h12,15,21H,7-11H2,1-6H3/t15-,27-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 413.61 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146537254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).