Home > Compound List > Compound details
849928-22-9 molecular structure
click picture or here to close

tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate

ChemBase ID: 65281
Molecular Formular: C18H23NO4
Molecular Mass: 317.37952
Monoisotopic Mass: 317.16270822
SMILES and InChIs

SMILES:
C12(CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1c(O2)cccc1
Canonical SMILES:
O=C(N1CCC2(CC1)CC(=O)c1c(O2)cccc1)OC(C)(C)C
InChI:
InChI=1S/C18H23NO4/c1-17(2,3)23-16(21)19-10-8-18(9-11-19)12-14(20)13-6-4-5-7-15(13)22-18/h4-7H,8-12H2,1-3H3
InChIKey:
UBIJXGGLEBMDOG-UHFFFAOYSA-N

Cite this record

CBID:65281 http://www.chembase.cn/molecule-65281.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
IUPAC Traditional name
tert-butyl 4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
Synonyms
4-Oxo-2-spiro(N-Boc-piperidine-4-yl)benzopyran
tert-butyl 3,4-dihydro-1'H-spiro[chromene-2,4'-piperidine]-1'-carboxylate
tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
CAS Number
849928-22-9
MDL Number
MFCD05861626
PubChem SID
162031020
PubChem CID
40427565

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.265331  H Acceptors
H Donor LogD (pH = 5.5) 2.162284 
LogD (pH = 7.4) 2.1622837  Log P 2.162284 
Molar Refractivity 86.1054 cm3 Polarizability 33.61453 Å3
Polar Surface Area 55.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.988 expand Show data source
Hydrophobicity(logP)
3.222 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle