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889953-79-1 molecular structure
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tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate

ChemBase ID: 812209
Molecular Formular: C14H27NO3
Molecular Mass: 257.36908
Monoisotopic Mass: 257.19909373
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)C(CCO)C1CCCCC1
Canonical SMILES:
OCCC(C1CCCCC1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H27NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h11-12,16H,4-10H2,1-3H3,(H,15,17)
InChIKey:
ASPPNWMHAYHZIK-UHFFFAOYSA-N

Cite this record

CBID:812209 http://www.chembase.cn/molecule-812209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
IUPAC Traditional name
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
Synonyms
(1-CYCLOHEXYL-3-HYDROXY-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
889953-79-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31954 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31954 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.132598  H Acceptors
H Donor LogD (pH = 5.5) 2.4105465 
LogD (pH = 7.4) 2.4105465  Log P 2.4105465 
Molar Refractivity 71.3647 cm3 Polarizability 28.313904 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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