tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate

C13H24N2O2S — CID 131228410

IUPACtert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCCC1CSC2(CCN(C(=O)OC(C)(C)C)C2)N1
InChIInChI=1S/C13H24N2O2S/c1-5-10-8-18-13(14-10)6-7-15(9-13)11(16)17-12(2,3)4/h10,14H,5-9H2,1-4H3
InChIKeyIKKJMRHAGABVJA-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate

tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate (PubChem CID 131228410) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate
PubChem CID131228410
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nametert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCCC1CSC2(CCN(C(=O)OC(C)(C)C)C2)N1
InChIInChI=1S/C13H24N2O2S/c1-5-10-8-18-13(14-10)6-7-15(9-13)11(16)17-12(2,3)4/h10,14H,5-9H2,1-4H3
InChIKeyIKKJMRHAGABVJA-UHFFFAOYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one
CID 169318655
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130490562
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (3R)-3-amino-3-propylpyrrolidine-1-carboxylate
CID 129371675
tert-butyl 3-ethyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 145231619
tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 178200523
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate (CID 131228410) is tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate is CCC1CSC2(CCN(C(=O)OC(C)(C)C)C2)N1.
What is the InChIKey of tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate?
The InChIKey is IKKJMRHAGABVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-5-10-8-18-13(14-10)6-7-15(9-13)11(16)17-12(2,3)4/h10,14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate?
tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate has a molecular weight of 272.41 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 131228410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).