tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid

C32H45BN2O11S — CID 123780525

IUPACtert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(B(O)O)cc1.COCOc1cccc2c1C(OS(C)(=O)=O)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H29NO8S.C11H16BNO3/c1-20(2,3)29-19(23)22-11-9-21(10-12-22)13-17(30-31(5,24)25)18-15(27-14-26-4)7-6-8-16(18)28-21;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h6-8,13H,9-12,14H2,1-5H3;5-8,15-16H,3-4H2,1-2H3
InChIKeyYXALXIPGECLXNZ-UHFFFAOYSA-N
MW676.59 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid

tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid (PubChem CID 123780525) has the molecular formula C32H45BN2O11S and a molecular weight of 676.59 g/mol. Its IUPAC name is tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Nametert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
PubChem CID123780525
Molecular FormulaC32H45BN2O11S
Molecular Weight676.59 g/mol
Exact Mass676.28
IUPAC Nametert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(B(O)O)cc1.COCOc1cccc2c1C(OS(C)(=O)=O)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H29NO8S.C11H16BNO3/c1-20(2,3)29-19(23)22-11-9-21(10-12-22)13-17(30-31(5,24)25)18-15(27-14-26-4)7-6-8-16(18)28-21;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h6-8,13H,9-12,14H2,1-5H3;5-8,15-16H,3-4H2,1-2H3
InChIKeyYXALXIPGECLXNZ-UHFFFAOYSA-N
XLogP3.00
TPSA161.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 158326917
tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 162179828
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
CID 159919094
CID 159919094
N,N-diethyl-4-[5-(methoxymethoxy)spiro[chromene-2,3'-pyrrolidine]-4-yl]benzamide
CID 66696321
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)
CID 157475269
CID 158270527
CID 158270527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid (CID 123780525) is tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid is CCN(CC)C(=O)c1ccc(B(O)O)cc1.COCOc1cccc2c1C(OS(C)(=O)=O)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid?
The InChIKey is YXALXIPGECLXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO8S.C11H16BNO3/c1-20(2,3)29-19(23)22-11-9-21(10-12-22)13-17(30-31(5,24)25)18-15(27-14-26-4)7-6-8-16(18)28-21;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h6-8,13H,9-12,14H2,1-5H3;5-8,15-16H,3-4H2,1-2H3.
What are the key properties of tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid?
tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid has a molecular weight of 676.59 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 123780525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).