ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate

C19H35NO2S2 — CID 71614430

IUPACethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCCCCCCC[C@@H]1CC2(C[C@H](C)N1C(=O)OCC)SCCS2
InChIInChI=1S/C19H35NO2S2/c1-4-6-7-8-9-10-11-17-15-19(23-12-13-24-19)14-16(3)20(17)18(21)22-5-2/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyDQLLXFWSBBPSFS-DLBZAZTESA-N
MW373.63 g/mol
LogP5.92
Rot. Bonds8

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

ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 71614430) has the molecular formula C19H35NO2S2 and a molecular weight of 373.63 g/mol. Its IUPAC name is ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID71614430
Molecular FormulaC19H35NO2S2
Molecular Weight373.63 g/mol
Exact Mass373.21
IUPAC Nameethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCCCCCCC[C@@H]1CC2(C[C@H](C)N1C(=O)OCC)SCCS2
InChIInChI=1S/C19H35NO2S2/c1-4-6-7-8-9-10-11-17-15-19(23-12-13-24-19)14-16(3)20(17)18(21)22-5-2/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyDQLLXFWSBBPSFS-DLBZAZTESA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

ethyl (7S,9S)-9-methyl-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
CID 71614429
ethyl 2-pentylaziridine-1-carboxylate
CID 86053424
benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
CID 71613008
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate
CID 11460456
2-decylaziridine-1-carboxamide
CID 175486597
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
ethyl (3R,5R)-3,5-dimethylmorpholine-4-carboxylate
CID 13414046
diethyl 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 121013120
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
ethyl 2-ethyl-6-methyl-4-(methylamino)piperidine-1-carboxylate
CID 123873805

Frequently Asked Questions

What is the IUPAC name of ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate (CID 71614430) is ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate is CCCCCCCC[C@@H]1CC2(C[C@H](C)N1C(=O)OCC)SCCS2.
What is the InChIKey of ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is DQLLXFWSBBPSFS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H35NO2S2/c1-4-6-7-8-9-10-11-17-15-19(23-12-13-24-19)14-16(3)20(17)18(21)22-5-2/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 373.63 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 71614430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).