2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate

C14H21NO5S — CID 126960861

IUPAC2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1C(=O)CSC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO5S/c1-5-19-11(17)10-9(16)6-21-14(10)7-15(8-14)12(18)20-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyXLXPYILHKLOOTE-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.47
Rot. Bonds2

About 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate

2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate (PubChem CID 126960861) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate
PubChem CID126960861
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1C(=O)CSC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO5S/c1-5-19-11(17)10-9(16)6-21-14(10)7-15(8-14)12(18)20-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyXLXPYILHKLOOTE-UHFFFAOYSA-N
XLogP1.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 5-O-ethyl (5R)-7-oxo-2,6-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 124518587
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate
CID 163694240
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 98119910
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 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 177337807

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate (CID 126960861) is 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate is CCOC(=O)C1C(=O)CSC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate?
The InChIKey is XLXPYILHKLOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-5-19-11(17)10-9(16)6-21-14(10)7-15(8-14)12(18)20-13(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate?
2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate has a molecular weight of 315.39 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate is sourced from PubChem (CID 126960861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).