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885274-45-3 molecular structure
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2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-phenylbutanoic acid

ChemBase ID: 76209
Molecular Formular: C19H28N2O4
Molecular Mass: 348.43662
Monoisotopic Mass: 348.20490739
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCN(CC1)C(C(=O)O)CCc1ccccc1
Canonical SMILES:
OC(=O)C(N1CCN(CC1)C(=O)OC(C)(C)C)CCc1ccccc1
InChI:
InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)21-13-11-20(12-14-21)16(17(22)23)10-9-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,23)
InChIKey:
QFXHCEPJOKHODN-UHFFFAOYSA-N

Cite this record

CBID:76209 http://www.chembase.cn/molecule-76209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-phenylbutanoic acid
IUPAC Traditional name
2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4-phenylbutanoic acid
Synonyms
2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-4-phenylbutanoic acid
2-(4-(tert-butoxycarbonyl)piperazin-1-yl)-4-phenylbutanoic acid
CAS Number
885274-45-3
MDL Number
MFCD01862502
PubChem SID
162041117
PubChem CID
2762243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3665837  H Acceptors
H Donor LogD (pH = 5.5) 0.3678483 
LogD (pH = 7.4) 0.31199345  Log P 0.36832428 
Molar Refractivity 95.5371 cm3 Polarizability 37.488106 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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