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

C13H23NO2S2 — CID 11460456

IUPACethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate
SMILESCCC[C@H]1CC2(C[C@@H](C(=O)OCC)N1)SCCS2
InChIInChI=1S/C13H23NO2S2/c1-3-5-10-8-13(17-6-7-18-13)9-11(14-10)12(15)16-4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyBPBLWKXQQNUDBC-QWRGUYRKSA-N
MW289.47 g/mol
LogP2.65
Rot. Bonds4

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

ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate (PubChem CID 11460456) has the molecular formula C13H23NO2S2 and a molecular weight of 289.47 g/mol. Its IUPAC name is ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate
PubChem CID11460456
Molecular FormulaC13H23NO2S2
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Nameethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate
SMILESCCC[C@H]1CC2(C[C@@H](C(=O)OCC)N1)SCCS2
InChIInChI=1S/C13H23NO2S2/c1-3-5-10-8-13(17-6-7-18-13)9-11(14-10)12(15)16-4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyBPBLWKXQQNUDBC-QWRGUYRKSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (8R,10R)-8-hexyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate
CID 101077072
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 163225870
ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
ethyl 2-pentyl-1,3-thiazolidine-4-carboxylate
CID 71371906
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
CID 162684709
ethyl (7R,9S)-9-methyl-7-octyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
CID 71614430
ethyl 5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 123893678
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54457263
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648

Frequently Asked Questions

What is the IUPAC name of ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate (CID 11460456) is ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate is CCC[C@H]1CC2(C[C@@H](C(=O)OCC)N1)SCCS2.
What is the InChIKey of ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is BPBLWKXQQNUDBC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO2S2/c1-3-5-10-8-13(17-6-7-18-13)9-11(14-10)12(15)16-4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate?
ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 289.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,9S)-9-propyl-1,4-dithia-8-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 11460456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).