tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate

C21H28ClNO4 — CID 139526076

IUPACtert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COC1c3ccc(Cl)cc3OCC1C2
InChIInChI=1S/C21H28ClNO4/c1-20(2,3)27-19(24)23-8-6-21(7-9-23)11-14-12-25-17-10-15(22)4-5-16(17)18(14)26-13-21/h4-5,10,14,18H,6-9,11-13H2,1-3H3
InChIKeySSIQBJHNNOVIHL-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.83
Rot. Bonds

About tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate

tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate (PubChem CID 139526076) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
PubChem CID139526076
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COC1c3ccc(Cl)cc3OCC1C2
InChIInChI=1S/C21H28ClNO4/c1-20(2,3)27-19(24)23-8-6-21(7-9-23)11-14-12-25-17-10-15(22)4-5-16(17)18(14)26-13-21/h4-5,10,14,18H,6-9,11-13H2,1-3H3
InChIKeySSIQBJHNNOVIHL-UHFFFAOYSA-N
XLogP4.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate
CID 154978119
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
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 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 (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 4-amino-2-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 71565256
tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate
CID 143246417
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 169137990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate (CID 139526076) is tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)COC1c3ccc(Cl)cc3OCC1C2.
What is the InChIKey of tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is SSIQBJHNNOVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-20(2,3)27-19(24)23-8-6-21(7-9-23)11-14-12-25-17-10-15(22)4-5-16(17)18(14)26-13-21/h4-5,10,14,18H,6-9,11-13H2,1-3H3.
What are the key properties of tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 393.91 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 139526076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).