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863307-54-4 molecular structure
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2-{1-[(tert-butoxy)carbonyl]-3-oxopiperazin-2-yl}acetic acid

ChemBase ID: 811897
Molecular Formular: C11H18N2O5
Molecular Mass: 258.27102
Monoisotopic Mass: 258.12157169
SMILES and InChIs

SMILES:
C1(C(=O)NCCN1C(=O)OC(C)(C)C)CC(=O)O
Canonical SMILES:
O=C(N1CCNC(=O)C1CC(=O)O)OC(C)(C)C
InChI:
InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12-9(16)7(13)6-8(14)15/h7H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKey:
GVTOUAJILWSKTN-UHFFFAOYSA-N

Cite this record

CBID:811897 http://www.chembase.cn/molecule-811897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(tert-butoxy)carbonyl]-3-oxopiperazin-2-yl}acetic acid
IUPAC Traditional name
[1-(tert-butoxycarbonyl)-3-oxopiperazin-2-yl]acetic acid
Synonyms
2-CARBOXYMETHYL-3-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
863307-54-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31453 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31453 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.251693  H Acceptors
H Donor LogD (pH = 5.5) -1.5294319 
LogD (pH = 7.4) -3.2571685  Log P -0.25954127 
Molar Refractivity 61.0523 cm3 Polarizability 24.06846 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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