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890849-27-1 molecular structure
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tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

ChemBase ID: 63283
Molecular Formular: C12H21NO4
Molecular Mass: 243.29944
Monoisotopic Mass: 243.14705816
SMILES and InChIs

SMILES:
C1N(CC(C1)CC(=O)OC)C(=O)OC(C)(C)C
Canonical SMILES:
COC(=O)CC1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-13)7-10(14)16-4/h9H,5-8H2,1-4H3
InChIKey:
LEOQXSJKDMPQCT-UHFFFAOYSA-N

Cite this record

CBID:63283 http://www.chembase.cn/molecule-63283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
Synonyms
3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester
CAS Number
890849-27-1
MDL Number
MFCD18910910
PubChem SID
162029022
PubChem CID
22184663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068600 external link Add to cart Please log in.
Data Source Data ID
PubChem 22184663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1313058  LogD (pH = 7.4) 1.1313058 
Log P 1.1313058  Molar Refractivity 62.7366 cm3
Polarizability 24.824814 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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