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898289-65-1 molecular structure
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1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

ChemBase ID: 92183
Molecular Formular: C24H24N2O6
Molecular Mass: 436.45716
Monoisotopic Mass: 436.1634365
SMILES and InChIs

SMILES:
N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)CCN(CC1C(=O)O)C(=O)OCC=C
Canonical SMILES:
C=CCOC(=O)N1CCN(C(C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H24N2O6/c1-2-13-31-23(29)25-11-12-26(21(14-25)22(27)28)24(30)32-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h2-10,20-21H,1,11-15H2,(H,27,28)
InChIKey:
HQKQHTTWUFGNQG-UHFFFAOYSA-N

Cite this record

CBID:92183 http://www.chembase.cn/molecule-92183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
IUPAC Traditional name
1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
Synonyms
4-allyl 1-(9-H-fluoren-9-ylmethyl) hydrogen piperazine-1,2,4-tricarboxylate
4-Allyl 1-(9-H-fluoren-9-ylmethyl) hydrogen piperazine-1,2,4-tricarboxylate
4-[(Allyloxy)carbonyl]piperazine-2-carboxylic acid, N1-FMOC protected 97%
CAS Number
898289-65-1
MDL Number
MFCD03094919
PubChem SID
162078881
PubChem CID
18525945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6872663  H Acceptors
H Donor LogD (pH = 5.5) 1.5256318 
LogD (pH = 7.4) 0.026181335  Log P 3.33674 
Molar Refractivity 115.8328 cm3 Polarizability 45.98787 Å3
Polar Surface Area 96.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61.5-62.5°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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