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MFCD22383958 molecular structure
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tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate

ChemBase ID: 71439
Molecular Formular: C14H25NO4
Molecular Mass: 271.3526
Monoisotopic Mass: 271.17835829
SMILES and InChIs

SMILES:
C(=O)(C1CC(C(=O)OC(C)(C)C)CCC1)N(OC)C
Canonical SMILES:
CON(C(=O)C1CCCC(C1)C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)11-8-6-7-10(9-11)12(16)15(4)18-5/h10-11H,6-9H2,1-5H3
InChIKey:
MBKIVTOKCDBBBW-UHFFFAOYSA-N

Cite this record

CBID:71439 http://www.chembase.cn/molecule-71439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate
IUPAC Traditional name
tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate
Synonyms
tert-Butyl 3-[methoxy(methyl)carbamoyl]-cyclohexane-1-carboxylate
tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate
MDL Number
MFCD22383958
PubChem SID
162037029
PubChem CID
71299235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1042671  LogD (pH = 7.4) 2.1042671 
Log P 2.1042671  Molar Refractivity 71.6263 cm3
Polarizability 28.487598 Å3 Polar Surface Area 55.84 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
Purity
>97% 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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