8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate

C16H25NO5S — CID 176829931

IUPAC8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C)SC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25NO5S/c1-10-12(18)11(13(19)21-5)16(23-10)6-8-17(9-7-16)14(20)22-15(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyCOLYAKJIAVTQMT-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.25
Rot. Bonds1

About 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate

8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate (PubChem CID 176829931) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
PubChem CID176829931
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C)SC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25NO5S/c1-10-12(18)11(13(19)21-5)16(23-10)6-8-17(9-7-16)14(20)22-15(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyCOLYAKJIAVTQMT-UHFFFAOYSA-N
XLogP2.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate
CID 177162747
8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
CID 97111241
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
3-O-tert-butyl 10-O-methyl 3-azaspiro[5.5]undecane-3,10-dicarboxylate
CID 171921915
8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
CID 160556703
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 168692885
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597122
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 2-oxo-9-azaspiro[4.6]undec-3-ene-9-carboxylate
CID 176830115

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate (CID 176829931) is 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate is COC(=O)C1C(=O)C(C)SC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
The InChIKey is COLYAKJIAVTQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-10-12(18)11(13(19)21-5)16(23-10)6-8-17(9-7-16)14(20)22-15(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate has a molecular weight of 343.45 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate is sourced from PubChem (CID 176829931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).