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115687-29-1 molecular structure
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1-benzylpyrrolidine-3-carboxamide

ChemBase ID: 16226
Molecular Formular: C12H16N2O
Molecular Mass: 204.26824
Monoisotopic Mass: 204.12626314
SMILES and InChIs

SMILES:
C1C(CN(C1)Cc1ccccc1)C(=O)N
Canonical SMILES:
NC(=O)C1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C12H16N2O/c13-12(15)11-6-7-14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,15)
InChIKey:
HNAGHMKIPMKKBB-UHFFFAOYSA-N

Cite this record

CBID:16226 http://www.chembase.cn/molecule-16226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylpyrrolidine-3-carboxamide
IUPAC Traditional name
1-benzylpyrrolidine-3-carboxamide
Synonyms
1-Benzyl-pyrrolidine-3-carboxylic acid amide
1-Benzyl-pyrrolidine-3-carboxylic acid amide
CAS Number
115687-29-1
MDL Number
MFCD06658994
PubChem SID
160979533
PubChem CID
17750155

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.542084  H Acceptors
H Donor LogD (pH = 5.5) -2.4816637 
LogD (pH = 7.4) -1.1636925  Log P 0.8921494 
Molar Refractivity 60.0498 cm3 Polarizability 23.383377 Å3
Polar Surface Area 46.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H16N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000055 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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