Home > Compound List > Compound details
216955-61-2 molecular structure
click picture or here to close

2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 92898
Molecular Formular: C15H22N2O4S
Molecular Mass: 326.41118
Monoisotopic Mass: 326.13002819
SMILES and InChIs

SMILES:
n1c(C2CCN(C(=O)OC(C)(C)C)CC2)sc(c1C)C(=O)O
Canonical SMILES:
O=C(N1CCC(CC1)c1nc(c(s1)C(=O)O)C)OC(C)(C)C
InChI:
InChI=1S/C15H22N2O4S/c1-9-11(13(18)19)22-12(16-9)10-5-7-17(8-6-10)14(20)21-15(2,3)4/h10H,5-8H2,1-4H3,(H,18,19)
InChIKey:
XDKKXEMKXSGKOR-UHFFFAOYSA-N

Cite this record

CBID:92898 http://www.chembase.cn/molecule-92898.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
4-methyl-2-[1-(tert-butoxycarbonyl)piperid-4-yl]-1,3-thiazole-5-carboxylic acid
2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-carboxy-4-methyl-1,3-thiazole
tert-Butyl 4-(5-carboxy-4-methyl-1,3-thiazol-2-yl)piperidin-1-carboxylate
2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CAS Number
216955-61-2
MDL Number
MFCD06659070
PubChem SID
162079596
PubChem CID
2795533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.043659  H Acceptors
H Donor LogD (pH = 5.5) -0.36247903 
LogD (pH = 7.4) -1.406345  Log P 2.0632668 
Molar Refractivity 82.7656 cm3 Polarizability 31.914976 Å3
Polar Surface Area 79.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-128°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
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