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132414-80-3 molecular structure
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tert-butyl 1-benzyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxylate

ChemBase ID: 64721
Molecular Formular: C18H26N2O2
Molecular Mass: 302.41124
Monoisotopic Mass: 302.19942808
SMILES and InChIs

SMILES:
C1CN(C2C1CN(C2)C(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
O=C(N1CC2C(C1)N(CC2)Cc1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-9-10-19(16(15)13-20)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey:
YESBJFJJWMHILD-UHFFFAOYSA-N

Cite this record

CBID:64721 http://www.chembase.cn/molecule-64721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-benzyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxylate
tert-butyl 1-benzyl-octahydropyrrolo[2,3-c]pyrrole-5-carboxylate
IUPAC Traditional name
tert-butyl 1-benzyl-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate
tert-butyl 1-benzyl-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
Synonyms
1-Benzyl-5-Boc-hexahydropyrrolo[3,4-b]pyrrole
tert-Butyl 1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate
CAS Number
132414-80-3
MDL Number
MFCD09953041
PubChem SID
162030460
PubChem CID
23526730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23526730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.124918684  LogD (pH = 7.4) 1.617845 
Log P 2.7874248  Molar Refractivity 87.5716 cm3
Polarizability 34.394497 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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