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61865-50-7 molecular structure
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[(1S,4R)-4-acetamidocyclopent-2-en-1-yl]methyl acetate

ChemBase ID: 159406
Molecular Formular: C10H15NO3
Molecular Mass: 197.231
Monoisotopic Mass: 197.10519335
SMILES and InChIs

SMILES:
C1=C[C@H](C[C@H]1NC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1C=C[C@@H](C1)NC(=O)C
InChI:
InChI=1S/C10H15NO3/c1-7(12)11-10-4-3-9(5-10)6-14-8(2)13/h3-4,9-10H,5-6H2,1-2H3,(H,11,12)/t9-,10+/m1/s1
InChIKey:
NUVGPCPCBFRPHQ-ZJUUUORDSA-N

Cite this record

CBID:159406 http://www.chembase.cn/molecule-159406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,4R)-4-acetamidocyclopent-2-en-1-yl]methyl acetate
IUPAC Traditional name
[(1S,4R)-4-acetamidocyclopent-2-en-1-yl]methyl acetate
Synonyms
cis-(+/-)-N-[4-[(Acetyloxy)methyl]-2-cyclopenten-1-yl]-acetamide
(1R,4S)-rel-N-[4-[(Acetyloxy)methyl]-2-cyclopenten-1-yl]acetamide
CAS Number
61865-50-7
PubChem SID
162253541
PubChem CID
10867271

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A187395 external link Add to cart
PubChem 10867271 external link
Data Source Data ID Price
TRC
A187395 external link Add to cart Please log in.
Data Source Data ID
PubChem 10867271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.529116  H Acceptors
H Donor LogD (pH = 5.5) -0.28850564 
LogD (pH = 7.4) -0.288505  Log P -0.28850496 
Molar Refractivity 52.2902 cm3 Polarizability 20.185072 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ether expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A187395 external link
Carbovir intermediate.

REFERENCES

REFERENCES

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  • • Siddiqi, S., et al.: Bioorg. Med. Chem. Lett., 2, 1279 (1992)
  • • Nakayama, T., et al.: Chem. Pharm. Bull., 42, 183 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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