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162104822 molecular structure
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tert-butyl (3S)-3-[(pyridin-2-ylmethyl)amino]piperidine-1-carboxylate

ChemBase ID: 90817
Molecular Formular: C16H25N3O2
Molecular Mass: 291.3886
Monoisotopic Mass: 291.19467706
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)C[C@@H](NCc2ncccc2)CCC1
Canonical SMILES:
O=C(N1CCC[C@@H](C1)NCc1ccccn1)OC(C)(C)C
InChI:
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-6-8-14(12-19)18-11-13-7-4-5-9-17-13/h4-5,7,9,14,18H,6,8,10-12H2,1-3H3/t14-/m0/s1
InChIKey:
LRSLPXWROXDKQD-AWEZNQCLSA-N

Cite this record

CBID:90817 http://www.chembase.cn/molecule-90817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-[(pyridin-2-ylmethyl)amino]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-[(pyridin-2-ylmethyl)amino]piperidine-1-carboxylate
Synonyms
tert-Butyl (3S)-3-{[(pyridin-2-yl)methyl]amino}piperidine-1-carboxylate
(3S)-1-(tert-Butoxycarbonyl)-3-{[(pyridin-2-yl)methyl]amino}piperidine
2-({[(3S)-1-(tert-Butoxycarbonyl)piperidin-3-yl]amino}methyl)pyridine
(3S)-3-{[(Pyridin-2-yl)methyl]amino}piperidine, N1-BOC protected
PubChem SID
162104822
PubChem CID
53256915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 53256915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6208683  LogD (pH = 7.4) 1.1096206 
Log P 1.7797483  Molar Refractivity 81.5576 cm3
Polarizability 32.381573 Å3 Polar Surface Area 54.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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