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162045-30-9 molecular structure
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tert-butyl 4-(2-oxo-2,4-dihydro-1H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate

ChemBase ID: 68380
Molecular Formular: C18H24N2O4
Molecular Mass: 332.39416
Monoisotopic Mass: 332.17360726
SMILES and InChIs

SMILES:
N1(C(=O)OCc2c1cccc2)C1CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC(C)(C)C
InChI:
InChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)19-10-8-14(9-11-19)20-15-7-5-4-6-13(15)12-23-17(20)22/h4-7,14H,8-12H2,1-3H3
InChIKey:
XJVWIJJRQGZWEZ-UHFFFAOYSA-N

Cite this record

CBID:68380 http://www.chembase.cn/molecule-68380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-oxo-2,4-dihydro-1H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
Synonyms
N-Boc-1-(4-piperidinyl)-1,2-dihydro-4H-3,1-benzoxazin-2-one
CAS Number
162045-30-9
MDL Number
MFCD13195453
PubChem SID
162034111
PubChem CID
10592684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10592684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3724918  LogD (pH = 7.4) 2.3724918 
Log P 2.3724918  Molar Refractivity 89.3666 cm3
Polarizability 34.776814 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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