tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate

C17H24INO3S — CID 169140154

IUPACtert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1CC2(CCN1C(=O)OC(C)(C)C)OCCc1sc(I)cc12
InChIInChI=1S/C17H24INO3S/c1-11-10-17(6-7-19(11)15(20)22-16(2,3)4)12-9-14(18)23-13(12)5-8-21-17/h9,11H,5-8,10H2,1-4H3/t11-,17?/m0/s1
InChIKeyXJCIATDEWYZMGU-PIJUOJQZSA-N
MW449.35 g/mol
LogP4.54
Rot. Bonds

About tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate

tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate (PubChem CID 169140154) has the molecular formula C17H24INO3S and a molecular weight of 449.35 g/mol. Its IUPAC name is tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
PubChem CID169140154
Molecular FormulaC17H24INO3S
Molecular Weight449.35 g/mol
Exact Mass449.05
IUPAC Nametert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1CC2(CCN1C(=O)OC(C)(C)C)OCCc1sc(I)cc12
InChIInChI=1S/C17H24INO3S/c1-11-10-17(6-7-19(11)15(20)22-16(2,3)4)12-9-14(18)23-13(12)5-8-21-17/h9,11H,5-8,10H2,1-4H3/t11-,17?/m0/s1
InChIKeyXJCIATDEWYZMGU-PIJUOJQZSA-N
XLogP4.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
tert-butyl (2'S,7R)-2-chloro-3-formyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139532
tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139496
tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 169138622
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169138473
tert-butyl (2'S,7R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 174103830
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
CID 169138551
tert-butyl (5R,7S)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 70169773
tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
CID 129391488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate (CID 169140154) is tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate is C[C@H]1CC2(CCN1C(=O)OC(C)(C)C)OCCc1sc(I)cc12.
What is the InChIKey of tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate?
The InChIKey is XJCIATDEWYZMGU-PIJUOJQZSA-N. The full InChI is InChI=1S/C17H24INO3S/c1-11-10-17(6-7-19(11)15(20)22-16(2,3)4)12-9-14(18)23-13(12)5-8-21-17/h9,11H,5-8,10H2,1-4H3/t11-,17?/m0/s1.
What are the key properties of tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate?
tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169140154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).