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1080028-74-5 molecular structure
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tert-butyl 4-[(4-formylphenyl)methoxy]piperidine-1-carboxylate

ChemBase ID: 89055
Molecular Formular: C18H25NO4
Molecular Mass: 319.3954
Monoisotopic Mass: 319.17835829
SMILES and InChIs

SMILES:
O(C1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)COC1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-10-8-16(9-11-19)22-13-15-6-4-14(12-20)5-7-15/h4-7,12,16H,8-11,13H2,1-3H3
InChIKey:
WQFHJESQGSVMDW-UHFFFAOYSA-N

Cite this record

CBID:89055 http://www.chembase.cn/molecule-89055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(4-formylphenyl)methoxy]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[(4-formylphenyl)methoxy]piperidine-1-carboxylate
Synonyms
1-[(4-Formylbenzyl)oxy]piperidine, N-BOC protected
4-({[1-(tert-Butoxycarbonyl)piperidin-4-yl]oxy}methyl)benzaldehyde 90%
tert-butyl 4-(4-formylbenzyloxy)piperidine-1-carboxylate
CAS Number
1080028-74-5
MDL Number
MFCD11841070
PubChem SID
162075941
PubChem CID
33589526

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33589526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.488476  LogD (pH = 7.4) 2.488476 
Log P 2.488476  Molar Refractivity 89.3606 cm3
Polarizability 34.346375 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65.5-67°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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