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MFCD11858135 molecular structure
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tert-butyl N-(octahydro-1H-isoindol-3a-ylmethyl)carbamate

ChemBase ID: 280057
Molecular Formular: C14H26N2O2
Molecular Mass: 254.36844
Monoisotopic Mass: 254.19942808
SMILES and InChIs

SMILES:
C12(CNC(=O)OC(C)(C)C)C(CNC1)CCCC2
Canonical SMILES:
O=C(OC(C)(C)C)NCC12CNCC2CCCC1
InChI:
InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-10-14-7-5-4-6-11(14)8-15-9-14/h11,15H,4-10H2,1-3H3,(H,16,17)
InChIKey:
OCBLBCHMNLRFCF-UHFFFAOYSA-N

Cite this record

CBID:280057 http://www.chembase.cn/molecule-280057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(octahydro-1H-isoindol-3a-ylmethyl)carbamate
IUPAC Traditional name
tert-butyl N-(octahydroisoindol-3a-ylmethyl)carbamate
Synonyms
tert-butyl octahydro-3aH-isoindol-3a-ylmethylcarbamate
MDL Number
MFCD11858135
PubChem SID
180665588
PubChem CID
45792559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87094 external link Add to cart Please log in.
Data Source Data ID
PubChem 45792559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.666928  H Acceptors
H Donor LogD (pH = 5.5) -1.389765 
LogD (pH = 7.4) -1.2836775  Log P 1.8507214 
Molar Refractivity 71.2807 cm3 Polarizability 28.48516 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.717 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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