Home > Compound List > Compound details
34079-31-7 molecular structure
click picture or here to close

benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

ChemBase ID: 140426
Molecular Formular: C13H16N2O3
Molecular Mass: 248.27774
Monoisotopic Mass: 248.11609238
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N1CCC[C@H]1C(=O)N
Canonical SMILES:
NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1
InChIKey:
ZCGHEBMEQXMRQL-NSHDSACASA-N

Cite this record

CBID:140426 http://www.chembase.cn/molecule-140426.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
IUPAC Traditional name
benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
Synonyms
(S)-Benzyl 2-carbamoylpyrrolidine-1-carboxylate
Benzyloxycarbonyl-L-prolinamide
Carbobenzyloxy-L-prolinamide
Z-L-Prolinamide
羰苄氧基-L-脯氨酰胺
苄氧羰基-L-脯氨酰胺
Z-L-脯氨酰胺
CAS Number
34079-31-7
MDL Number
MFCD00020830
PubChem SID
24884622
162234670
PubChem CID
6950961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6950961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.822067  H Acceptors
H Donor LogD (pH = 5.5) 1.0496225 
LogD (pH = 7.4) 1.0496225  Log P 1.0496225 
Molar Refractivity 65.6886 cm3 Polarizability 25.619062 Å3
Polar Surface Area 72.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-95 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
C13H16N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663220 external link
Packaging
1, 5 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