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1210863-93-6 molecular structure
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4-(acetyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 297408
Molecular Formular: C12H19NO6
Molecular Mass: 273.28236
Monoisotopic Mass: 273.12123733
SMILES and InChIs

SMILES:
CC(=O)OC1CN(CC1C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
CC(=O)OC1CN(CC1C(=O)O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H19NO6/c1-7(14)18-9-6-13(5-8(9)10(15)16)11(17)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)
InChIKey:
OHQXZMNJROMWMW-UHFFFAOYSA-N

Cite this record

CBID:297408 http://www.chembase.cn/molecule-297408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(acetyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
4-(acetyloxy)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
Synonyms
1-(tert-Butoxycarbonyl)-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
Pyrrolidine-1,3,4-tricarboxylic acid 1-tert-butyl 3-methyl diester
1-Boc-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
1-Boc-4-(甲氧基羰基)吡咯烷羧酸
CAS Number
1210863-93-6
MDL Number
MFCD07781134
PubChem SID
180682939
PubChem CID
45925717

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 45925717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1100507  H Acceptors
H Donor LogD (pH = 5.5) -1.0072609 
LogD (pH = 7.4) -2.6957006  Log P 0.3968933 
Molar Refractivity 63.6744 cm3 Polarizability 25.476274 Å3
Polar Surface Area 93.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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