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1017356-25-0 molecular structure
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oxalic acid bis(tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate)

ChemBase ID: 55319
Molecular Formular: C26H50N4O8
Molecular Mass: 546.6972
Monoisotopic Mass: 546.36286458
SMILES and InChIs

SMILES:
C(=O)(N1CC(CNC)CCC1)OC(C)(C)C.O=C(O)C(=O)O.C(=O)(N1CC(CNC)CCC1)OC(C)(C)C
Canonical SMILES:
OC(=O)C(=O)O.CNCC1CCCN(C1)C(=O)OC(C)(C)C.CNCC1CCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/2C12H24N2O2.C2H2O4/c2*1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4;3-1(4)2(5)6/h2*10,13H,5-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKey:
LMJSXZCCWPUEJC-UHFFFAOYSA-N

Cite this record

CBID:55319 http://www.chembase.cn/molecule-55319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxalic acid bis(tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate)
IUPAC Traditional name
oxalic acid bis(tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate)
Synonyms
tert-Butyl 3-[(methylamino)methyl]piperidine-1-carboxylate - oxalate (2:1)
CAS Number
1017356-25-0
MDL Number
MFCD13857453
PubChem SID
162060082
PubChem CID
56773552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56773552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9963664  LogD (pH = 7.4) -1.5678915 
Log P 1.2362303  Molar Refractivity 64.5641 cm3
Polarizability 25.531202 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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