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

C40H74N4O9S2 — CID 159454197

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)C[C@H]2N[S@](=O)C(C)(C)C.CC(C)C(=O)O[C@@H]1C[C@@H](N[S@](=O)C(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C22H40N2O5S.C18H34N2O4S/c1-15(2)18(25)28-16-13-17(23-30(27)21(6,7)8)22(14-16)9-11-24(12-10-22)19(26)29-20(3,4)5;1-16(2,3)24-15(22)20-9-7-18(8-10-20)12-13(21)11-14(18)19-25(23)17(4,5)6/h15-17,23H,9-14H2,1-8H3;13-14,19,21H,7-12H2,1-6H3/t16-,17-,30-;13-,14+,25+/m10/s1
InChIKeyLTTJVVKPWMCMOB-OQSGTMFMSA-N
MW819.18 g/mol
LogP6.36
Rot. Bonds6

About 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

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 (PubChem CID 159454197) has the molecular formula C40H74N4O9S2 and a molecular weight of 819.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159454197
Molecular FormulaC40H74N4O9S2
Molecular Weight819.18 g/mol
Exact Mass818.49
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)C[C@H]2N[S@](=O)C(C)(C)C.CC(C)C(=O)O[C@@H]1C[C@@H](N[S@](=O)C(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C22H40N2O5S.C18H34N2O4S/c1-15(2)18(25)28-16-13-17(23-30(27)21(6,7)8)22(14-16)9-11-24(12-10-22)19(26)29-20(3,4)5;1-16(2,3)24-15(22)20-9-7-18(8-10-20)12-13(21)11-14(18)19-25(23)17(4,5)6/h15-17,23H,9-14H2,1-8H3;13-14,19,21H,7-12H2,1-6H3/t16-,17-,30-;13-,14+,25+/m10/s1
InChIKeyLTTJVVKPWMCMOB-OQSGTMFMSA-N
XLogP6.36
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.18
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[[(2R,4R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-2-yl]oxy]propanedioate
CID 154636574
N-[(2S,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 146308003
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 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-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155591715
tert-butyl (4S)-4-amino-2,2-difluoro-8-azaspiro[4.5]decane-8-carboxylate
CID 155904836
(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135185650
tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 142434061
tert-butyl 2-(2-aminopropyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84708274
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)C[C@H]2N[S@](=O)C(C)(C)C.CC(C)C(=O)O[C@@H]1C[C@@H](N[S@](=O)C(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of 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?
The InChIKey is LTTJVVKPWMCMOB-OQSGTMFMSA-N. The full InChI is InChI=1S/C22H40N2O5S.C18H34N2O4S/c1-15(2)18(25)28-16-13-17(23-30(27)21(6,7)8)22(14-16)9-11-24(12-10-22)19(26)29-20(3,4)5;1-16(2,3)24-15(22)20-9-7-18(8-10-20)12-13(21)11-14(18)19-25(23)17(4,5)6/h15-17,23H,9-14H2,1-8H3;13-14,19,21H,7-12H2,1-6H3/t16-,17-,30-;13-,14+,25+/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 819.18 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159454197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).