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866538-96-7 molecular structure
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tert-butyl N-(3-methylpiperidin-4-yl)carbamate

ChemBase ID: 273833
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
C(=O)(NC1C(CNCC1)C)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCNCC1C
InChI:
InChI=1S/C11H22N2O2/c1-8-7-12-6-5-9(8)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKey:
LHSNRJGZDUFKQT-UHFFFAOYSA-N

Cite this record

CBID:273833 http://www.chembase.cn/molecule-273833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-methylpiperidin-4-yl)carbamate
IUPAC Traditional name
tert-butyl N-(3-methylpiperidin-4-yl)carbamate
Synonyms
tert-butyl N-(3-methylpiperidin-4-yl)carbamate
(3-Methyl-piperidin-4-yl)-carbamic acid tert-butyl ester
CAS Number
866538-96-7
MDL Number
MFCD09701320
PubChem SID
164329743
PubChem CID
22278845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22278845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.249615  H Acceptors
H Donor LogD (pH = 5.5) -2.2360091 
LogD (pH = 7.4) -1.646864  Log P 0.9897203 
Molar Refractivity 59.3646 cm3 Polarizability 23.692034 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Hydrophobicity(logP)
1.21 expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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