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1260616-83-8 molecular structure
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(3R,4S)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 799977
Molecular Formular: C11H12ClNO2
Molecular Mass: 225.67148
Monoisotopic Mass: 225.05565631
SMILES and InChIs

SMILES:
N1C[C@@H]([C@H](C1)c1cc(ccc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CNC[C@@H]1c1cccc(c1)Cl
InChI:
InChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m1/s1
InChIKey:
BJGWYFRCQPUPCO-ZJUUUORDSA-N

Cite this record

CBID:799977 http://www.chembase.cn/molecule-799977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R,4S)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
Synonyms
(3R,4S)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CAS Number
1260616-83-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15364 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15364 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1969693  H Acceptors
H Donor LogD (pH = 5.5) -0.7788758 
LogD (pH = 7.4) -0.7772559  Log P -0.77720034 
Molar Refractivity 57.6917 cm3 Polarizability 22.730282 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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