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159877-36-8 molecular structure
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tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

ChemBase ID: 66868
Molecular Formular: C12H22N2O2
Molecular Mass: 226.31528
Monoisotopic Mass: 226.16812795
SMILES and InChIs

SMILES:
C12C(CCCN1C(=O)OC(C)(C)C)CNC2
Canonical SMILES:
O=C(N1CCCC2C1CNC2)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3
InChIKey:
LGEWGFOMLJQHLL-UHFFFAOYSA-N

Cite this record

CBID:66868 http://www.chembase.cn/molecule-66868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
IUPAC Traditional name
tert-butyl octahydropyrrolo[3,4-b]pyridine-1-carboxylate
Synonyms
tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
1-Boc-Octahydropyrrolo[3,4-b]pyridine
CAS Number
159877-36-8
MDL Number
MFCD06858490
PubChem SID
162032604
PubChem CID
22562202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22562202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.110665  LogD (pH = 7.4) -1.7618623 
Log P 1.1244724  Molar Refractivity 62.2653 cm3
Polarizability 24.80672 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.252 expand Show data source
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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