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690632-03-2 molecular structure
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tert-butyl 4-(2-nitrophenoxy)piperidine-1-carboxylate

ChemBase ID: 75962
Molecular Formular: C16H22N2O5
Molecular Mass: 322.35628
Monoisotopic Mass: 322.15287181
SMILES and InChIs

SMILES:
[N+](=O)(c1c(cccc1)OC1CCN(CC1)C(=O)OC(C)(C)C)[O-]
Canonical SMILES:
O=C(N1CCC(CC1)Oc1ccccc1[N+](=O)[O-])OC(C)(C)C
InChI:
InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-8-12(9-11-17)22-14-7-5-4-6-13(14)18(20)21/h4-7,12H,8-11H2,1-3H3
InChIKey:
QQKRXIBPRNXHHS-UHFFFAOYSA-N

Cite this record

CBID:75962 http://www.chembase.cn/molecule-75962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-nitrophenoxy)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-nitrophenoxy)piperidine-1-carboxylate
Synonyms
tert-butyl 4-(2-nitrophenoxy)tetrahydro-1(2H)-pyridinecarboxylate
tert-Butyl 4-(2-nitrophenoxy)piperidine-1-carboxylate
tert-Butyl 4-(2-nitrophenoxy)piperidine-1-carboxylate
4-(2-Nitrophenoxy)piperidine, N-BOC protected 97%
CAS Number
690632-03-2
MDL Number
MFCD05865133
PubChem SID
162040880
PubChem CID
2794760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.68251  LogD (pH = 7.4) 2.68251 
Log P 2.68251  Molar Refractivity 83.9932 cm3
Polarizability 32.516262 Å3 Polar Surface Area 81.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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