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1034574-30-5 molecular structure
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(2S)-1-[(tert-butoxy)carbonyl]-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid

ChemBase ID: 101848
Molecular Formular: C25H28N2O6
Molecular Mass: 452.49962
Monoisotopic Mass: 452.19473663
SMILES and InChIs

SMILES:
N1([C@@H](CN(C(=O)OCC2c3c(c4c2cccc4)cccc3)CC1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)[C@@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKey:
ZVHNNCSUTNWKFC-NRFANRHFSA-N

Cite this record

CBID:101848 http://www.chembase.cn/molecule-101848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(tert-butoxy)carbonyl]-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid
(2S)-1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-(tert-butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid
Synonyms
1-tert-butyl 4-(9-H-fluoren-9-ylmethyl) hydrogen (2S)-piperazine-1,2,4-tricarboxylate
(S)-Piperazine-1,2,4-tricarboxylic acid 1-tert-butyl ester 4-(9H-fluoren-9-ylmethyl) ester
CAS Number
1034574-30-5
MDL Number
MFCD02179101
PubChem SID
162089925
PubChem CID
7128293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7128293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7410321  H Acceptors
H Donor LogD (pH = 5.5) 1.900287 
LogD (pH = 7.4) 0.370976  Log P 3.6594498 
Molar Refractivity 120.4757 cm3 Polarizability 48.07006 Å3
Polar Surface Area 96.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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