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315717-76-1 molecular structure
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benzyl 3-(aminomethyl)piperidine-1-carboxylate

ChemBase ID: 90851
Molecular Formular: C14H20N2O2
Molecular Mass: 248.3208
Monoisotopic Mass: 248.15247789
SMILES and InChIs

SMILES:
N1(C(=O)OCc2ccccc2)CCCC(C1)CN
Canonical SMILES:
NCC1CCCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2
InChIKey:
PAIJQGYSIGOWOF-UHFFFAOYSA-N

Cite this record

CBID:90851 http://www.chembase.cn/molecule-90851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-(aminomethyl)piperidine-1-carboxylate
IUPAC Traditional name
benzyl 3-(aminomethyl)piperidine-1-carboxylate
Synonyms
Benzyl 3-(Aminomethyl)piperidine-1-carboxylate
3-(Aminomethyl)piperidine, N1-CBZ protected 97%
benzyl 3-(aminomethyl)piperidine-1-carboxylate
CAS Number
315717-76-1
MDL Number
MFCD03001691
PubChem SID
162077560
PubChem CID
2756488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.4741633  Molar Refractivity 70.5965 cm3
Polarizability 27.752748 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -1.5351442  LogD (pH = 7.4) -0.82191163 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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