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89985-86-4 molecular structure
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tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]carbamate

ChemBase ID: 796970
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H](CO)C=C
Canonical SMILES:
OC[C@H](NC(=O)OC(C)(C)C)C=C
InChI:
InChI=1S/C9H17NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,10,12)/t7-/m1/s1
InChIKey:
HYVYNSIWYIWTCK-SSDOTTSWSA-N

Cite this record

CBID:796970 http://www.chembase.cn/molecule-796970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]carbamate
Synonyms
(R)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbaMate
CAS Number
89985-86-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5174 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5174 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.146665  H Acceptors
H Donor LogD (pH = 5.5) 0.9675534 
LogD (pH = 7.4) 0.9675533  Log P 0.9675534 
Molar Refractivity 49.917 cm3 Polarizability 19.610159 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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