tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

C21H36N2O5S — CID 22467140

IUPACtert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)CC1SC2(CCN(C(=O)OC(C)(C)C)CC2)N(CCC(C)C)C1=O
InChIInChI=1S/C21H36N2O5S/c1-7-27-17(24)14-16-18(25)23(11-8-15(2)3)21(29-16)9-12-22(13-10-21)19(26)28-20(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyRAOFEYVYZGFOHW-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 22467140) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID22467140
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)CC1SC2(CCN(C(=O)OC(C)(C)C)CC2)N(CCC(C)C)C1=O
InChIInChI=1S/C21H36N2O5S/c1-7-27-17(24)14-16-18(25)23(11-8-15(2)3)21(29-16)9-12-22(13-10-21)19(26)28-20(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyRAOFEYVYZGFOHW-UHFFFAOYSA-N
XLogP3.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175863008
tert-butyl 9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecane-3-carboxylate
CID 178069186
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
tert-butyl 4-methyl-4-(4-methylpentoxy)piperidine-1-carboxylate
CID 83206494
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 165456985
2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
CID 15955386
2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
CID 154730255
tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate (CID 22467140) is tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate is CCOC(=O)CC1SC2(CCN(C(=O)OC(C)(C)C)CC2)N(CCC(C)C)C1=O.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is RAOFEYVYZGFOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-7-27-17(24)14-16-18(25)23(11-8-15(2)3)21(29-16)9-12-22(13-10-21)19(26)28-20(4,5)6/h15-16H,7-14H2,1-6H3.
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 22467140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).