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365413-31-6 molecular structure
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tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

ChemBase ID: 92897
Molecular Formular: C16H24N2O4S
Molecular Mass: 340.43776
Monoisotopic Mass: 340.14567826
SMILES and InChIs

SMILES:
s1cc(nc1C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H24N2O4S/c1-5-21-14(19)12-10-23-13(17-12)11-6-8-18(9-7-11)15(20)22-16(2,3)4/h10-11H,5-9H2,1-4H3
InChIKey:
LBRUPXMVELEXIV-UHFFFAOYSA-N

Cite this record

CBID:92897 http://www.chembase.cn/molecule-92897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
Synonyms
tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate
tert-Butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
4-[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine, N-BOC protected 95%
CAS Number
365413-31-6
MDL Number
MFCD06659069
PubChem SID
162079595
PubChem CID
2795532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.688009  LogD (pH = 7.4) 2.6880095 
Log P 2.6880095  Molar Refractivity 87.5357 cm3
Polarizability 34.05919 Å3 Polar Surface Area 68.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-74°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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