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16118-49-3 molecular structure
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(1S)-1-(ethylcarbamoyl)ethyl N-phenylcarbamate

ChemBase ID: 90327
Molecular Formular: C12H16N2O3
Molecular Mass: 236.26704
Monoisotopic Mass: 236.11609238
SMILES and InChIs

SMILES:
N(c1ccccc1)C(=O)O[C@H](C(=O)NCC)C
Canonical SMILES:
CCNC(=O)[C@@H](OC(=O)Nc1ccccc1)C
InChI:
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1
InChIKey:
AMRQXHFXNZFDCH-VIFPVBQESA-N

Cite this record

CBID:90327 http://www.chembase.cn/molecule-90327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(ethylcarbamoyl)ethyl N-phenylcarbamate
IUPAC Traditional name
(1S)-1-(ethylcarbamoyl)ethyl N-phenylcarbamate
Synonyms
Carbetamide
(2R)-(-)-1-(Ethylamino)-1-oxoprop-2-yl phenylcarbamate
(2R)-(-)-1-(Ethylcarbamoyl)ethyl phenylcarbamate
CAS Number
16118-49-3
PubChem SID
162077147
PubChem CID
443067

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 443067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.003111  H Acceptors
H Donor LogD (pH = 5.5) 1.6505363 
LogD (pH = 7.4) 1.6505352  Log P 1.6505363 
Molar Refractivity 64.5906 cm3 Polarizability 24.494553 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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