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1233518-23-4 molecular structure
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rel-tert-butyl (3R,4R)-3-amino-4-ethoxypyrrolidine-1-carboxylate

ChemBase ID: 805345
Molecular Formular: C11H22N2O3
Molecular Mass: 230.30398
Monoisotopic Mass: 230.16304257
SMILES and InChIs

SMILES:
N1(C[C@H]([C@@H](C1)OCC)N)C(=O)OC(C)(C)C
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-/m1/s1
InChIKey:
FHDMKFDRCCQJTA-RKDXNWHRSA-N

Cite this record

CBID:805345 http://www.chembase.cn/molecule-805345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-tert-butyl (3R,4R)-3-amino-4-ethoxypyrrolidine-1-carboxylate
IUPAC Traditional name
rel-tert-butyl (3R,4R)-3-amino-4-ethoxypyrrolidine-1-carboxylate
Synonyms
TRANS-3-AMINO-1-BOC-4-ETHOXYPYRROLIDINE
CAS Number
1233518-23-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22636 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22636 external link Add to cart Please log in.
Data Source Data ID

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
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

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