tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

C18H34N2O4S — CID 146669891

IUPACtert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC[C@@H]1OCC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C18H34N2O4S/c1-13-14(19-25(22)17(5,6)7)18(12-23-13)8-10-20(11-9-18)15(21)24-16(2,3)4/h13-14,19H,8-12H2,1-7H3/t13-,14+,25?/m0/s1
InChIKeyZHHCNYQSLINMTK-AZQSHOJRSA-N
MW374.55 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 146669891) has the molecular formula C18H34N2O4S and a molecular weight of 374.55 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID146669891
Molecular FormulaC18H34N2O4S
Molecular Weight374.55 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC[C@@H]1OCC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C18H34N2O4S/c1-13-14(19-25(22)17(5,6)7)18(12-23-13)8-10-20(11-9-18)15(21)24-16(2,3)4/h13-14,19H,8-12H2,1-7H3/t13-,14+,25?/m0/s1
InChIKeyZHHCNYQSLINMTK-AZQSHOJRSA-N
XLogP2.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146157677
tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 135185581
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165393311
tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate
CID 154652687
tert-butyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155164146
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]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146482780
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl (2R,4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-hydroxy-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (2S,4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-(2-methylpropanoyloxy)-8-azaspiro[4.5]decane-8-carboxylate
CID 159454197
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-6-morpholin-4-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156636928
tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 142434061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 146669891) is tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is C[C@@H]1OCC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZHHCNYQSLINMTK-AZQSHOJRSA-N. The full InChI is InChI=1S/C18H34N2O4S/c1-13-14(19-25(22)17(5,6)7)18(12-23-13)8-10-20(11-9-18)15(21)24-16(2,3)4/h13-14,19H,8-12H2,1-7H3/t13-,14+,25?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 374.55 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146669891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).