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850374-97-9 molecular structure
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tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

ChemBase ID: 101181
Molecular Formular: C15H22N2O3S
Molecular Mass: 310.41178
Monoisotopic Mass: 310.13511357
SMILES and InChIs

SMILES:
n1c(sc(c1C)C=O)C1CCN(C(=O)OC(C)(C)C)CC1
Canonical SMILES:
O=Cc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H22N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKey:
WNLBLKQMNXRZLB-UHFFFAOYSA-N

Cite this record

CBID:101181 http://www.chembase.cn/molecule-101181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
Synonyms
tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
1-Boc-4-(5-Formyl-4-methylthiazol-2-yl)piperidine
CAS Number
850374-97-9
MDL Number
MFCD07368515
PubChem SID
162087040
PubChem CID
4961277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4961277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1181757  LogD (pH = 7.4) 2.118186 
Log P 2.1181862  Molar Refractivity 82.0934 cm3
Polarizability 31.420576 Å3 Polar Surface Area 59.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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