tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate

C16H22BrNO3S — CID 178129440

IUPACtert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3sc(Br)cc3O2)CC1
InChIInChI=1S/C16H22BrNO3S/c1-15(2,3)21-14(19)18-8-6-16(7-9-18)5-4-12-11(20-16)10-13(17)22-12/h10H,4-9H2,1-3H3
InChIKeyNAVRBNIFKRJLPP-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.61
Rot. Bonds

About tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate

tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate (PubChem CID 178129440) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate
PubChem CID178129440
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Nametert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3sc(Br)cc3O2)CC1
InChIInChI=1S/C16H22BrNO3S/c1-15(2,3)21-14(19)18-8-6-16(7-9-18)5-4-12-11(20-16)10-13(17)22-12/h10H,4-9H2,1-3H3
InChIKeyNAVRBNIFKRJLPP-UHFFFAOYSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 6-(3-chloroisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142379768
1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 157394082
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
tert-butyl 6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate (CID 178129440) is tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCc3sc(Br)cc3O2)CC1.
What is the InChIKey of tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate?
The InChIKey is NAVRBNIFKRJLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-15(2,3)21-14(19)18-8-6-16(7-9-18)5-4-12-11(20-16)10-13(17)22-12/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate?
tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178129440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).