Home > Compound List > Compound details
162104847 molecular structure
click picture or here to close

tert-butyl (3S)-3-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate

ChemBase ID: 90819
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](NCc2ccncc2)CCC1
Canonical SMILES:
O=C(N1CCC[C@@H](C1)NCc1ccncc1)OC(C)(C)C
InChI:
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-5-14(12-19)18-11-13-6-8-17-9-7-13/h6-9,14,18H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKey:
LBUYCRLVNHYWHB-AWEZNQCLSA-N

Cite this record

CBID:90819 http://www.chembase.cn/molecule-90819.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
Synonyms
tert-Butyl (3S)-3-{[(pyridin-4-yl)methyl]amino}piperidine-1-carboxylate
(3S)-1-(tert-Butoxycarbonyl)-3-{[(pyridin-4-yl)methyl]amino}piperidine
4-({[(3S)-1-(tert-Butoxycarbonyl)piperidin-3-yl]amino}methyl)pyridine
(3S)-3-{[(Pyridin-4-yl)methyl]amino}piperidine, N1-BOC protected
PubChem SID
162104847
PubChem CID
25417778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR62013 external link Add to cart Please log in.
Data Source Data ID
PubChem 25417778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2896777  LogD (pH = 7.4) 0.25009808 
Log P 1.6982764  Molar Refractivity 82.0798 cm3
Polarizability 32.380486 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle