tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate

C19H36N2O4S — CID 135185581

IUPACtert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CO)C2N[S@](=O)C(C)(C)C)CC1
InChIInChI=1S/C19H36N2O4S/c1-17(2,3)25-16(23)21-11-9-19(10-12-21)8-7-14(13-22)15(19)20-26(24)18(4,5)6/h14-15,20,22H,7-13H2,1-6H3/t14?,15?,26-/m1/s1
InChIKeyUXDBHBFWLQKASU-JZOGHIHUSA-N
MW388.57 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135185581) has the molecular formula C19H36N2O4S and a molecular weight of 388.57 g/mol. Its IUPAC name is tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135185581
Molecular FormulaC19H36N2O4S
Molecular Weight388.57 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CO)C2N[S@](=O)C(C)(C)C)CC1
InChIInChI=1S/C19H36N2O4S/c1-17(2,3)25-16(23)21-11-9-19(10-12-21)8-7-14(13-22)15(19)20-26(24)18(4,5)6/h14-15,20,22H,7-13H2,1-6H3/t14?,15?,26-/m1/s1
InChIKeyUXDBHBFWLQKASU-JZOGHIHUSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-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 (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146669891
tert-butyl (1S)-4-bromo-1-[[(R)-tert-butylsulfinyl]amino]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 178184121
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 (5R)-5-[[(R)-tert-butylsulfinyl]amino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146482780
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 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl 4-[[(1R,2S)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128606
tert-butyl 4-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128492
8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
CID 97111241
tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate
CID 154652687
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate (CID 135185581) is tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CO)C2N[S@](=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is UXDBHBFWLQKASU-JZOGHIHUSA-N. The full InChI is InChI=1S/C19H36N2O4S/c1-17(2,3)25-16(23)21-11-9-19(10-12-21)8-7-14(13-22)15(19)20-26(24)18(4,5)6/h14-15,20,22H,7-13H2,1-6H3/t14?,15?,26-/m1/s1.
What are the key properties of tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 388.57 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135185581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).