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690632-67-8 molecular structure
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tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate

ChemBase ID: 75967
Molecular Formular: C16H22N2O5
Molecular Mass: 322.35628
Monoisotopic Mass: 322.15287181
SMILES and InChIs

SMILES:
[N+](=O)(c1c(cccc1)OC1CCCN(C1)C(=O)OC(C)(C)C)[O-]
Canonical SMILES:
O=C(N1CCCC(C1)Oc1ccccc1[N+](=O)[O-])OC(C)(C)C
InChI:
InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-6-7-12(11-17)22-14-9-5-4-8-13(14)18(20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKey:
LDTYGQILEXWEFJ-UHFFFAOYSA-N

Cite this record

CBID:75967 http://www.chembase.cn/molecule-75967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate
Synonyms
tert-Butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate
3-(2-Nitrophenoxy)piperidine, N1-BOC protected 97%
CAS Number
690632-67-8
MDL Number
MFCD06200884
PubChem SID
162040885
PubChem CID
2794780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR12340 external link Add to cart Please log in.
Data Source Data ID
PubChem 2794780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1399128  LogD (pH = 7.4) 3.1399128 
Log P 3.1399128  Molar Refractivity 84.7766 cm3
Polarizability 32.516212 Å3 Polar Surface Area 84.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
74-75°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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