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441717-40-4 molecular structure
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1-tert-butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate

ChemBase ID: 63320
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C(=O)(OC(C)(C)C)N1CC[C@@H](C(=O)OC)C1
Canonical SMILES:
COC(=O)[C@@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKey:
LIWFYAVKYUQMRE-MRVPVSSYSA-N

Cite this record

CBID:63320 http://www.chembase.cn/molecule-63320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate
Synonyms
O1-tert-Butyl O3-methyl (3R)-pyrrolidine-1,3-dicarboxylate
CAS Number
441717-40-4
MDL Number
MFCD09954284
PubChem SID
162029059
PubChem CID
1514346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1514346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0206581  LogD (pH = 7.4) 1.0206581 
Log P 1.0206581  Molar Refractivity 58.0845 cm3
Polarizability 22.996452 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

INTERNET

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