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138022-02-3 molecular structure
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tert-butyl 4-[(methylamino)methyl]piperidine-1-carboxylate

ChemBase ID: 66950
Molecular Formular: C12H24N2O2
Molecular Mass: 228.33116
Monoisotopic Mass: 228.18377802
SMILES and InChIs

SMILES:
N1(CCC(CC1)CNC)C(=O)OC(C)(C)C
Canonical SMILES:
CNCC1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-7-5-10(6-8-14)9-13-4/h10,13H,5-9H2,1-4H3
InChIKey:
FXEYGOYVUJFORB-UHFFFAOYSA-N

Cite this record

CBID:66950 http://www.chembase.cn/molecule-66950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(methylamino)methyl]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[(methylamino)methyl]piperidine-1-carboxylate
Synonyms
tert-Butyl 4-((methylamino)methyl)piperidine-1-carboxylate
tert-butyl 4-[(methylamino)methyl]-1-piperidinecarboxylate
4-[(Methylamino)methyl]piperidine-1-carboxylic acid tert-butyl ester
CAS Number
138022-02-3
MDL Number
MFCD06656629
PubChem SID
162032686
PubChem CID
21934652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21934652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.037093  LogD (pH = 7.4) -1.5855569 
Log P 1.1946735  Molar Refractivity 64.6629 cm3
Polarizability 25.531202 Å3 Polar Surface Area 41.57 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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