tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C25H30N2O6S — CID 86660255

IUPACtert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCc1ccc(S(=O)(=O)O/N=C2/CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H30N2O6S/c1-18-9-11-19(12-10-18)34(29,30)33-26-21-17-25(31-22-8-6-5-7-20(21)22)13-15-27(16-14-25)23(28)32-24(2,3)4/h5-12H,13-17H2,1-4H3/b26-21-
InChIKeyMAACOIDMFSIOFR-QLYXXIJNSA-N
MW486.59 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 86660255) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID86660255
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Nametert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCc1ccc(S(=O)(=O)O/N=C2/CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H30N2O6S/c1-18-9-11-19(12-10-18)34(29,30)33-26-21-17-25(31-22-8-6-5-7-20(21)22)13-15-27(16-14-25)23(28)32-24(2,3)4/h5-12H,13-17H2,1-4H3/b26-21-
InChIKeyMAACOIDMFSIOFR-QLYXXIJNSA-N
XLogP4.66
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 87410394
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146634693
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794750
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178144930
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 86660255) is tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is Cc1ccc(S(=O)(=O)O/N=C2/CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is MAACOIDMFSIOFR-QLYXXIJNSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-18-9-11-19(12-10-18)34(29,30)33-26-21-17-25(31-22-8-6-5-7-20(21)22)13-15-27(16-14-25)23(28)32-24(2,3)4/h5-12H,13-17H2,1-4H3/b26-21-.
What are the key properties of tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 86660255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).