tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate

C20H27NO7S — CID 58423641

IUPACtert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1cccc2c1C(OS(C)(=O)=O)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C20H27NO7S/c1-19(2,3)27-18(22)21-11-9-20(10-12-21)13-16(28-29(5,23)24)17-14(25-4)7-6-8-15(17)26-20/h6-8,13H,9-12H2,1-5H3
InChIKeyXMHACQWNNFBBHD-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 58423641) has the molecular formula C20H27NO7S and a molecular weight of 425.50 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID58423641
Molecular FormulaC20H27NO7S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1cccc2c1C(OS(C)(=O)=O)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C20H27NO7S/c1-19(2,3)27-18(22)21-11-9-20(10-12-21)13-16(28-29(5,23)24)17-14(25-4)7-6-8-15(17)26-20/h6-8,13H,9-12H2,1-5H3
InChIKeyXMHACQWNNFBBHD-UHFFFAOYSA-N
XLogP3.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
CID 123780525
tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 143642488
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91350918
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59565113
tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]
CID 161152478
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
CID 59713394
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 58423641) is tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate is COc1cccc2c1C(OS(C)(=O)=O)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is XMHACQWNNFBBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S/c1-19(2,3)27-18(22)21-11-9-20(10-12-21)13-16(28-29(5,23)24)17-14(25-4)7-6-8-15(17)26-20/h6-8,13H,9-12H2,1-5H3.
What are the key properties of tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58423641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).