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876728-43-7 molecular structure
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9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate

ChemBase ID: 92587
Molecular Formular: C23H24N2O3
Molecular Mass: 376.44826
Monoisotopic Mass: 376.17869264
SMILES and InChIs

SMILES:
N1(CCN(CC1)C(=O)CC=C)C(=O)OCC1c2c(cccc2)c2c1cccc2
Canonical SMILES:
C=CCC(=O)N1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H24N2O3/c1-2-7-22(26)24-12-14-25(15-13-24)23(27)28-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21H,1,7,12-16H2
InChIKey:
WRSRYPVHNSMIQR-UHFFFAOYSA-N

Cite this record

CBID:92587 http://www.chembase.cn/molecule-92587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate
IUPAC Traditional name
9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate
Synonyms
9H-fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate
9H-Fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate
4-(1-But-3-enoyl)piperazine, N1-FMOC protected 97%
CAS Number
876728-43-7
MDL Number
MFCD08271967
PubChem SID
162079285
PubChem CID
18525938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.404562  H Acceptors
H Donor LogD (pH = 5.5) 3.137376 
LogD (pH = 7.4) 3.137376  Log P 3.137376 
Molar Refractivity 108.4886 cm3 Polarizability 42.945656 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
104.5-107°C 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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