tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate

C19H25NO5S — CID 59311916

IUPACtert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)S2(=O)=O
InChIInChI=1S/C19H25NO5S/c1-13-5-6-16-14(11-13)15(21)12-19(26(16,23)24)7-9-20(10-8-19)17(22)25-18(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFHZHMMCHDRBULJ-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.12
Rot. Bonds

About tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 59311916) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID59311916
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Nametert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)S2(=O)=O
InChIInChI=1S/C19H25NO5S/c1-13-5-6-16-14(11-13)15(21)12-19(26(16,23)24)7-9-20(10-8-19)17(22)25-18(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFHZHMMCHDRBULJ-UHFFFAOYSA-N
XLogP3.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 121483410
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 123205990
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate (CID 59311916) is tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)S2(=O)=O.
What is the InChIKey of tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is FHZHMMCHDRBULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-13-5-6-16-14(11-13)15(21)12-19(26(16,23)24)7-9-20(10-8-19)17(22)25-18(2,3)4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59311916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).