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

C18H34N2O4S — CID 146669891

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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