Home > Compound List > Compound details
103201-78-1 molecular structure
click picture or here to close

(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid

ChemBase ID: 69715
Molecular Formular: C11H19NO2
Molecular Mass: 197.27406
Monoisotopic Mass: 197.14157885
SMILES and InChIs

SMILES:
C(=O)([C@H]1NC[C@@H](C1)C1CCCCC1)O
Canonical SMILES:
OC(=O)[C@H]1NC[C@@H](C1)C1CCCCC1
InChI:
InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKey:
XRZWVSXEDRYQGC-ZJUUUORDSA-N

Cite this record

CBID:69715 http://www.chembase.cn/molecule-69715.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
Synonyms
(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
trans-4-Cyclohexyl-L-proline
CAS Number
103201-78-1
MDL Number
MFCD08061929
PubChem SID
162035440
PubChem CID
9815559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9815559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2146025  H Acceptors
H Donor LogD (pH = 5.5) -0.6022594 
LogD (pH = 7.4) -0.602108  Log P -0.6020914 
Molar Refractivity 53.6863 cm3 Polarizability 21.574009 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.137 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle