tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate

C19H27NO2S2 — CID 134866978

IUPACtert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
SMILESC[C@@H]1CC2(C[C@@H](c3ccccc3)N1C(=O)OC(C)(C)C)SCCS2
InChIInChI=1S/C19H27NO2S2/c1-14-12-19(23-10-11-24-19)13-16(15-8-6-5-7-9-15)20(14)17(21)22-18(2,3)4/h5-9,14,16H,10-13H2,1-4H3/t14-,16+/m1/s1
InChIKeyOOAWRZMZZIVDPP-ZBFHGGJFSA-N
MW365.56 g/mol
LogP5.32
Rot. Bonds1

About tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 134866978) has the molecular formula C19H27NO2S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID134866978
Molecular FormulaC19H27NO2S2
Molecular Weight365.56 g/mol
Exact Mass365.15
IUPAC Nametert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
SMILESC[C@@H]1CC2(C[C@@H](c3ccccc3)N1C(=O)OC(C)(C)C)SCCS2
InChIInChI=1S/C19H27NO2S2/c1-14-12-19(23-10-11-24-19)13-16(15-8-6-5-7-9-15)20(14)17(21)22-18(2,3)4/h5-9,14,16H,10-13H2,1-4H3/t14-,16+/m1/s1
InChIKeyOOAWRZMZZIVDPP-ZBFHGGJFSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate (CID 134866978) is tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate is C[C@@H]1CC2(C[C@@H](c3ccccc3)N1C(=O)OC(C)(C)C)SCCS2.
What is the InChIKey of tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is OOAWRZMZZIVDPP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H27NO2S2/c1-14-12-19(23-10-11-24-19)13-16(15-8-6-5-7-9-15)20(14)17(21)22-18(2,3)4/h5-9,14,16H,10-13H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,9R)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 134866978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).