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669713-67-1 molecular structure
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(2S)-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylic acid

ChemBase ID: 813500
Molecular Formular: C17H24N2O2
Molecular Mass: 288.38466
Monoisotopic Mass: 288.18377802
SMILES and InChIs

SMILES:
N1([C@@H](CCC1)C(=O)O)C1CCN(CC1)Cc1ccccc1
Canonical SMILES:
OC(=O)[C@@H]1CCCN1C1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C17H24N2O2/c20-17(21)16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,20,21)/t16-/m0/s1
InChIKey:
JYLMRBVDIKEXAY-INIZCTEOSA-N

Cite this record

CBID:813500 http://www.chembase.cn/molecule-813500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
Synonyms
(S)-1-(1-BENZYLPIPERIDIN-4-YL)-PYRROLIDINE-2-CARBOXYLIC ACID
CAS Number
669713-67-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35159 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.682436  H Acceptors
H Donor LogD (pH = 5.5) -2.4117472 
LogD (pH = 7.4) -0.9126612  Log P -0.70419174 
Molar Refractivity 83.4227 cm3 Polarizability 32.688915 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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