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162104861 molecular structure
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tert-butyl (3S)-3-propanamidopiperidine-1-carboxylate

ChemBase ID: 90697
Molecular Formular: C13H24N2O3
Molecular Mass: 256.34126
Monoisotopic Mass: 256.17869264
SMILES and InChIs

SMILES:
N1(CCC[C@@H](C1)NC(=O)CC)C(=O)OC(C)(C)C
Canonical SMILES:
CCC(=O)N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H24N2O3/c1-5-11(16)14-10-7-6-8-15(9-10)12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKey:
LUDHQJVAKIUFLX-JTQLQIEISA-N

Cite this record

CBID:90697 http://www.chembase.cn/molecule-90697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-propanamidopiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-propanamidopiperidine-1-carboxylate
Synonyms
(3S)-1-(tert-Butoxycarbonyl)-3-(propionylamino)piperidine
tert-Butyl (3S)-3-(propanoylamino)piperidine-1-carboxylate
(3S)-3-(Propanoylamino)piperidine, N1-BOC protected
PubChem SID
162104861
PubChem CID
53256891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61263 external link Add to cart Please log in.
Data Source Data ID
PubChem 53256891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.804979  H Acceptors
H Donor LogD (pH = 5.5) 1.278277 
LogD (pH = 7.4) 1.2782778  Log P 1.2782778 
Molar Refractivity 68.9202 cm3 Polarizability 27.082884 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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