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1060814-04-1 molecular structure
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3-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl}propanoic acid

ChemBase ID: 815278
Molecular Formular: C16H30N2O4
Molecular Mass: 314.4204
Monoisotopic Mass: 314.22055745
SMILES and InChIs

SMILES:
C(=O)(CCN1CC(N(CC1)C(=O)OC(C)(C)C)CC(C)C)O
Canonical SMILES:
CC(CC1CN(CCC(=O)O)CCN1C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C16H30N2O4/c1-12(2)10-13-11-17(7-6-14(19)20)8-9-18(13)15(21)22-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKey:
ZRWOQRKGKOYORB-UHFFFAOYSA-N

Cite this record

CBID:815278 http://www.chembase.cn/molecule-815278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl}propanoic acid
IUPAC Traditional name
3-[4-(tert-butoxycarbonyl)-3-(2-methylpropyl)piperazin-1-yl]propanoic acid
Synonyms
3-(4-(tert-butoxycarbonyl)-3-isobutylpiperazin-1-yl)propanoic acid
CAS Number
1060814-04-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37541 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37541 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.546682  H Acceptors
H Donor LogD (pH = 5.5) -0.374757 
LogD (pH = 7.4) -0.46836492  Log P -0.37512517 
Molar Refractivity 84.615 cm3 Polarizability 33.438385 Å3
Polar Surface Area 70.08 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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