tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate

C20H26ClNO4S — CID 154978119

IUPACtert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COC1c3ccc(Cl)cc3OSC1C2
InChIInChI=1S/C20H26ClNO4S/c1-19(2,3)25-18(23)22-8-6-20(7-9-22)11-16-17(24-12-20)14-5-4-13(21)10-15(14)26-27-16/h4-5,10,16-17H,6-9,11-12H2,1-3H3
InChIKeyNPWHGERODKKASE-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.23
Rot. Bonds

About tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate

tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate (PubChem CID 154978119) has the molecular formula C20H26ClNO4S and a molecular weight of 411.95 g/mol. Its IUPAC name is tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate
PubChem CID154978119
Molecular FormulaC20H26ClNO4S
Molecular Weight411.95 g/mol
Exact Mass411.13
IUPAC Nametert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COC1c3ccc(Cl)cc3OSC1C2
InChIInChI=1S/C20H26ClNO4S/c1-19(2,3)25-18(23)22-8-6-20(7-9-22)11-16-17(24-12-20)14-5-4-13(21)10-15(14)26-27-16/h4-5,10,16-17H,6-9,11-12H2,1-3H3
InChIKeyNPWHGERODKKASE-UHFFFAOYSA-N
XLogP5.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
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CID 155882874
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 169137990
tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 110145034
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
CID 175662069
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate (CID 154978119) is tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)COC1c3ccc(Cl)cc3OSC1C2.
What is the InChIKey of tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is NPWHGERODKKASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4S/c1-19(2,3)25-18(23)22-8-6-20(7-9-22)11-16-17(24-12-20)14-5-4-13(21)10-15(14)26-27-16/h4-5,10,16-17H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate?
tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 411.95 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 154978119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).