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708273-40-9 molecular structure
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tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate

ChemBase ID: 308628
Molecular Formular: C11H22N2O3
Molecular Mass: 230.30398
Monoisotopic Mass: 230.16304257
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)C[C@@H]([C@H](C1)OCC)N
Canonical SMILES:
CCO[C@H]1CN(C[C@@H]1N)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O3/c1-5-15-9-7-13(6-8(9)12)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1
InChIKey:
FHDMKFDRCCQJTA-IUCAKERBSA-N

Cite this record

CBID:308628 http://www.chembase.cn/molecule-308628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
Synonyms
tert-butyl trans-3-amino-4-ethoxy-1-pyrrolidinecarboxylate
CAS Number
708273-40-9
MDL Number
MFCD09800380

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2564936  LogD (pH = 7.4) -0.7617185 
Log P 0.55117244  Molar Refractivity 60.8018 cm3
Polarizability 24.405922 Å3 Polar Surface Area 64.79 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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