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889955-52-6 molecular structure
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tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

ChemBase ID: 811805
Molecular Formular: C14H23NO5
Molecular Mass: 285.33612
Monoisotopic Mass: 285.15762284
SMILES and InChIs

SMILES:
N1(CC(CC1)C(=O)CC(=O)OCC)C(=O)OC(C)(C)C
Canonical SMILES:
CCOC(=O)CC(=O)C1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H23NO5/c1-5-19-12(17)8-11(16)10-6-7-15(9-10)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey:
XJQOTLQCHLIYFO-UHFFFAOYSA-N

Cite this record

CBID:811805 http://www.chembase.cn/molecule-811805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
Synonyms
TERT-BUTYL 3-(3-ETHOXY-3-OXOPROPANOYL)PYRROLIDINE-1-CARBOXYLATE
CAS Number
889955-52-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31240 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31240 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.566423  H Acceptors
H Donor LogD (pH = 5.5) 1.5993162 
LogD (pH = 7.4) 1.5990244  Log P 1.59932 
Molar Refractivity 72.7283 cm3 Polarizability 28.608917 Å3
Polar Surface Area 72.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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