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247570-24-7 molecular structure
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tert-butyl N-[(1s,4s)-4-aminocyclohexyl]carbamate

ChemBase ID: 29694
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
C1[C@@H](CC[C@@H](C1)NC(=O)OC(C)(C)C)N
Canonical SMILES:
N[C@@H]1CC[C@@H](CC1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9+
InChIKey:
FEYLUKDSKVSMSZ-DTORHVGOSA-N

Cite this record

CBID:29694 http://www.chembase.cn/molecule-29694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1s,4s)-4-aminocyclohexyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1s,4s)-4-aminocyclohexyl]carbamate
Synonyms
cis tert-Butyl 4-aminocyclohexylcarbamate
tert-Butyl (cis-4-aminocyclohex-1-yl)carbamate
cis-1,4-Diaminocyclohexane, N-BOC protected
cis-Cyclohexane-1,4-diamine, N-BOC protected
CAS Number
247570-24-7
MDL Number
MFCD03844604
PubChem SID
160993001
PubChem CID
2756050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.424004  H Acceptors
H Donor LogD (pH = 5.5) -1.850482 
LogD (pH = 7.4) -1.3972124  Log P 1.1723087 
Molar Refractivity 59.133 cm3 Polarizability 23.692034 Å3
Polar Surface Area 64.35 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
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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