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99735-43-0 molecular structure
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(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 151607
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C[C@H](c1ccccc1)N1C[C@@H](CC1=O)C(=O)O
Canonical SMILES:
C[C@@H](N1C[C@@H](CC1=O)C(=O)O)c1ccccc1
InChI:
InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKey:
CFGKWSDAMXTRHE-MWLCHTKSSA-N

Cite this record

CBID:151607 http://www.chembase.cn/molecule-151607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
Synonyms
(1′R,3R)-(+)-1-(1′-Phenylethyl)-5-oxo-3-pyrrolidinecarboxylic acid
(1′R,3R)-(+)-1-(1′-苯乙基)-5-氧代-3-吡咯烷羧酸
CAS Number
99735-43-0
MDL Number
MFCD03093924
PubChem SID
24878034
162245758
PubChem CID
723634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
534366 external link Add to cart Please log in.
Data Source Data ID
PubChem 723634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3939314  H Acceptors
H Donor LogD (pH = 5.5) 0.026581004 
LogD (pH = 7.4) -1.7289069  Log P 1.1637669 
Molar Refractivity 62.2719 cm3 Polarizability 24.22339 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-213 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +103°, c = 1 in NaOH expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H15NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534366 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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