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242459-97-8 molecular structure
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3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propanoic acid

ChemBase ID: 89792
Molecular Formular: C12H22N2O4
Molecular Mass: 258.31408
Monoisotopic Mass: 258.15795719
SMILES and InChIs

SMILES:
N1(CCN(CC1)CCC(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)CCN1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey:
WGQDOZLISKTFIH-UHFFFAOYSA-N

Cite this record

CBID:89792 http://www.chembase.cn/molecule-89792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propanoic acid
IUPAC Traditional name
3-[4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid
Synonyms
4-(2-Carboxyethyl)piperazine, N1-BOC protected
tert-Butyl 4-(2-carboxyethyl)piperazine-1-carboxylate
3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]propanoic acid
3-(1-TERT-BUTOXYCARBONYLPIPERAZIN-4-YL)PROPIONIC ACID
CAS Number
242459-97-8
MDL Number
MFCD03410257
PubChem SID
162076648
PubChem CID
2735644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2256095  H Acceptors
H Donor LogD (pH = 5.5) -2.0184495 
LogD (pH = 7.4) -2.2780125  Log P -2.01904 
Molar Refractivity 66.5226 cm3 Polarizability 26.11181 Å3
Polar Surface Area 70.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-145°C expand Show data source
Storage Warning
Irritant expand Show data source
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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