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79099-07-3 molecular structure
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tert-butyl 4-oxopiperidine-1-carboxylate

ChemBase ID: 54290
Molecular Formular: C10H17NO3
Molecular Mass: 199.24688
Monoisotopic Mass: 199.12084341
SMILES and InChIs

SMILES:
C1CN(CCC1=O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(=O)CC1)OC(C)(C)C
InChI:
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
InChIKey:
ROUYFJUVMYHXFJ-UHFFFAOYSA-N

Cite this record

CBID:54290 http://www.chembase.cn/molecule-54290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-oxopiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-oxopiperidine-1-carboxylate
Synonyms
4-Oxo-piperidine-1-carboxylic acid tert-butyl ester
4-Oxopiperidine, N-BOC protected
tert-Butyl 4-oxopiperidine-1-carboxylate
Piperidin-4-one, N-BOC protected 98%
N-Boc-4-piperidone
tert-Butyl 4-oxo-1-piperidinecarboxylate
1-Boc-4-piperidone
1-Boc-4-Piperidone
1-(tert-Butoxycarbonyl)-4-piperidone
4-Oxo-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester
1,1-Dimethylethyl 4-Oxo-1-piperidinecarboxylate
1-(tert-Butoxycarbonyl)-4-oxopiperidine
1-t-Boc-4-piperidone
tert-Butyl 4-oxopiperidine-1-carboxylate
N-(tert-Butoxycarbonyl)-4-piperidone
4-氧代-1-哌啶羧酸叔丁酯
N-Boc-4-哌啶酮
N-叔丁氧羰基-4-哌啶酮
1-Boc-4-哌啶酮
CAS Number
79099-07-3
MDL Number
MFCD00151800
Beilstein Number
3650236
PubChem SID
24849492
162059053
24869846
PubChem CID
735900

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.640945  H Acceptors
H Donor LogD (pH = 5.5) 1.073278 
LogD (pH = 7.4) 1.073278  Log P 1.073278 
Molar Refractivity 52.1639 cm3 Polarizability 20.43282 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Light Yellow Powder expand Show data source
Melting Point
65-67°C expand Show data source
72-76°C expand Show data source
73-77 °C expand Show data source
73-77 °C(lit.) expand Show data source
73-77°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H17NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461350 external link
Application
Pharma building block.1,2,3,4
Packaging
100 g in poly bottle
5, 25 g in glass bottle
Warning
Avoid metal contact.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wysong, C.L., et al.: J. Org. Chem., 61, 7650 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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