Home > Compound List > Compound details
64187-47-9 molecular structure
click picture or here to close

(2S)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid

ChemBase ID: 52591
Molecular Formular: C13H13NO5
Molecular Mass: 263.24602
Monoisotopic Mass: 263.07937252
SMILES and InChIs

SMILES:
C1(=O)C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)O
Canonical SMILES:
O=C1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H13NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,16,17)/t11-/m0/s1
InChIKey:
RPLLCMZOIFOBIF-NSHDSACASA-N

Cite this record

CBID:52591 http://www.chembase.cn/molecule-52591.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
Synonyms
N-Carbobenzyloxy-4-keto-L-proline
1-Cbz-4-oxo-L-proline
Z-4-oxo-L-proline
(S)-1-Z-4-oxopyrrolidine-2-carboxylic acid
1-Cbz-4-氧代-L-脯氨酸
Z-4-氧代-L-脯氨酸
(S)-1-Z-4-氧代吡咯烷-2-羧酸
CAS Number
64187-47-9
MDL Number
MFCD07367987
PubChem SID
162057354
PubChem CID
11076282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11076282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5392141  H Acceptors
H Donor LogD (pH = 5.5) -0.7572259 
LogD (pH = 7.4) -2.1665812  Log P 1.1967182 
Molar Refractivity 64.1014 cm3 Polarizability 25.078228 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-102 °C expand Show data source
Optical Rotation
[α]22/D +6.0°, c = 1 in chloroform expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36-37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H13NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 691755 external link
Packaging
1 g in glass bottle

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