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114636-30-5 molecular structure
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N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

ChemBase ID: 295027
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
CC(=O)N[C@H]1CCN(C1)Cc1ccccc1
Canonical SMILES:
CC(=O)N[C@H]1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m0/s1
InChIKey:
CMSWETNAAPYFSH-ZDUSSCGKSA-N

Cite this record

CBID:295027 http://www.chembase.cn/molecule-295027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
IUPAC Traditional name
N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
Synonyms
(S)-(-)-1-Benzyl-3-acetamidopyrrolidine
(S)-(-)-1-苄基-3-乙酰氨基吡咯烷
CAS Number
114636-30-5
MDL Number
MFCD03788746
Beilstein Number
6479772
PubChem SID
180680558
PubChem CID
7016133

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7016133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.984328  H Acceptors
H Donor LogD (pH = 5.5) -1.9039872 
LogD (pH = 7.4) -0.13861959  Log P 0.8847073 
Molar Refractivity 64.5609 cm3 Polarizability 25.2276 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-46°C expand Show data source
Optical Rotation
-38 (c=1 in methanol) expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
Purity
98%, ee 99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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