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111300-06-2 molecular structure
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tert-butyl N-[(1s,4s)-4-hydroxycyclohexyl]carbamate

ChemBase ID: 87639
Molecular Formular: C11H21NO3
Molecular Mass: 215.28934
Monoisotopic Mass: 215.15214354
SMILES and InChIs

SMILES:
N([C@H]1CC[C@H](CC1)O)C(=O)OC(C)(C)C
Canonical SMILES:
O[C@@H]1CC[C@@H](CC1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9+
InChIKey:
DQARDWKWPIRJEH-DTORHVGOSA-N

Cite this record

CBID:87639 http://www.chembase.cn/molecule-87639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1s,4s)-4-hydroxycyclohexyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1s,4s)-4-hydroxycyclohexyl]carbamate
Synonyms
trans-tert-Butyl-4-hydroxycyclohexylcarbamate
trans-4-Aminocyclohexanol, N-BOC protected 98%
CAS Number
111300-06-2
MDL Number
MFCD03844613
PubChem SID
162074679
PubChem CID
1514287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 1514287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.947499  H Acceptors
H Donor LogD (pH = 5.5) 1.2791905 
LogD (pH = 7.4) 1.2791905  Log P 1.2791905 
Molar Refractivity 57.4755 cm3 Polarizability 22.806097 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
171-173°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

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