Home > Compound List > Compound details
65050-07-9 molecular structure
click picture or here to close

(3S)-3-tert-butylpiperazine-2,5-dione

ChemBase ID: 152632
Molecular Formular: C8H14N2O2
Molecular Mass: 170.20896
Monoisotopic Mass: 170.1055277
SMILES and InChIs

SMILES:
CC(C)(C)[C@H]1C(=O)NCC(=O)N1
Canonical SMILES:
O=C1CNC(=O)[C@@H](N1)C(C)(C)C
InChI:
InChI=1S/C8H14N2O2/c1-8(2,3)6-7(12)9-4-5(11)10-6/h6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m1/s1
InChIKey:
OWQNUQNZSDAFHT-ZCFIWIBFSA-N

Cite this record

CBID:152632 http://www.chembase.cn/molecule-152632.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-tert-butylpiperazine-2,5-dione
IUPAC Traditional name
(3S)-3-tert-butylpiperazine-2,5-dione
Synonyms
(S)-3-tert-Butyl-2,5-piperazinedione
(S)-3-叔丁基-2,5-哌嗪二酮
CAS Number
65050-07-9
MDL Number
MFCD00077675
Beilstein Number
4396135
PubChem SID
24852337
162246776
PubChem CID
2725052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
20550 external link Add to cart Please log in.
Data Source Data ID
PubChem 2725052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.208877  H Acceptors
H Donor LogD (pH = 5.5) -0.37630692 
LogD (pH = 7.4) -0.3763659  Log P -0.37630618 
Molar Refractivity 43.4946 cm3 Polarizability 17.197067 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +78±1°, c = 1% in acetic acid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (CHN) expand Show data source
Empirical Formula (Hill Notation)
C8H14N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 20550 external link
Other Notes
Derivative of L-tert-leucine used in the bislactim ether method for the preparation of amino acids in very high enantioselectivity1
Packaging
1 g in glass bottle

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