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157634-02-1 molecular structure
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tert-butyl 2-formylpiperidine-1-carboxylate

ChemBase ID: 44529
Molecular Formular: C11H19NO3
Molecular Mass: 213.27346
Monoisotopic Mass: 213.13649347
SMILES and InChIs

SMILES:
C(=O)(N1C(C=O)CCCC1)OC(C)(C)C
Canonical SMILES:
O=CC1CCCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h8-9H,4-7H2,1-3H3
InChIKey:
KZNDGAGWQPGYTB-UHFFFAOYSA-N

Cite this record

CBID:44529 http://www.chembase.cn/molecule-44529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-formylpiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-formylpiperidine-1-carboxylate
Synonyms
tert-Butyl 2-formyltetrahydro-1(2H)-pyridinecarboxylate
1-BOC-2-PIPERIDINECARBALDEHYDE
1-N-Boc-2-Formylpiperidine
CAS Number
157634-02-1
MDL Number
MFCD02179021
PubChem SID
162049292
PubChem CID
10656219

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.942019  H Acceptors
H Donor LogD (pH = 5.5) 1.472004 
LogD (pH = 7.4) 1.472004  Log P 1.472004 
Molar Refractivity 56.735 cm3 Polarizability 22.264418 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85 - 86 °C @ 0.06 mm Hg expand Show data source
85-86°C/0.06mm expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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