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13380-36-4 molecular structure
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(2S,4Z)-1-methyl-4-propylidenepyrrolidine-2-carboxylic acid

ChemBase ID: 177049
Molecular Formular: C9H15NO2
Molecular Mass: 169.2209
Monoisotopic Mass: 169.11027873
SMILES and InChIs

SMILES:
C\1(=C\CC)/C[C@H](N(C1)C)C(=O)O
Canonical SMILES:
CC/C=C/1\CN([C@@H](C1)C(=O)O)C
InChI:
InChI=1S/C9H15NO2/c1-3-4-7-5-8(9(11)12)10(2)6-7/h4,8H,3,5-6H2,1-2H3,(H,11,12)/b7-4-/t8-/m0/s1
InChIKey:
NJFNZOJRGQZHEK-NZGHECTNSA-N

Cite this record

CBID:177049 http://www.chembase.cn/molecule-177049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4Z)-1-methyl-4-propylidenepyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S,4Z)-1-methyl-4-propylidenepyrrolidine-2-carboxylic acid
Synonyms
(2S,4R)-4-Propyl-hygric Acid
(2S,4R)-4-Propyl-1-methylpyrrolidine-2-carboxylic Acid
1-Methyl-4-propylproline
(trans)-4-Propyl-1-methyl-L-proline
CAS Number
13380-36-4
PubChem SID
164232959
PubChem CID
71751851

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P837200 external link Add to cart
PubChem 71751851 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71751851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9522594  H Acceptors
H Donor LogD (pH = 5.5) -1.5154026 
LogD (pH = 7.4) -1.5182779  Log P -1.5154151 
Molar Refractivity 47.8056 cm3 Polarizability 18.377064 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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