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MFCD08056350 molecular structure
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tert-butyl (2R)-2-butyl-4-oxopyrrolidine-1-carboxylate

ChemBase ID: 92445
Molecular Formular: C13H23NO3
Molecular Mass: 241.32662
Monoisotopic Mass: 241.1677936
SMILES and InChIs

SMILES:
N1(CC(=O)C[C@H]1CCCC)C(=O)OC(C)(C)C
Canonical SMILES:
CCCC[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H23NO3/c1-5-6-7-10-8-11(15)9-14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKey:
RZUVQBCRNRHRSJ-SNVBAGLBSA-N

Cite this record

CBID:92445 http://www.chembase.cn/molecule-92445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2R)-2-butyl-4-oxopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2R)-2-butyl-4-oxopyrrolidine-1-carboxylate
Synonyms
tert-Butyl (2R)-2-Butyl-4-oxopyrrolidine-1-carboxylate
(2R)-2-Butyl-4-oxopyrrolidine, N-BOC protected 97%
MDL Number
MFCD08056350
PubChem SID
162079143
PubChem CID
26967711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.251451  H Acceptors
H Donor LogD (pH = 5.5) 2.6645 
LogD (pH = 7.4) 2.6645  Log P 2.6645 
Molar Refractivity 65.6093 cm3 Polarizability 25.933228 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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