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1049980-59-7 molecular structure
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(3S,4S)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

ChemBase ID: 799485
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
Canonical SMILES:
CC([C@@H]1CNC[C@H]1C(=O)O)C
InChI:
InChI=1S/C8H15NO2/c1-5(2)6-3-9-4-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m0/s1
InChIKey:
NQULSPPHDFWDLL-NKWVEPMBSA-N

Cite this record

CBID:799485 http://www.chembase.cn/molecule-799485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4S)-4-isopropylpyrrolidine-3-carboxylic acid
Synonyms
(3S,4S)-4-isopropylpyrrolidine-3-carboxylic acid
CAS Number
1049980-59-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14089 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14089 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9257166  H Acceptors
H Donor LogD (pH = 5.5) -1.7928032 
LogD (pH = 7.4) -1.7835026  Log P -1.7835408 
Molar Refractivity 41.9415 cm3 Polarizability 16.785397 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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