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330681-18-0 molecular structure
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tert-butyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate

ChemBase ID: 52650
Molecular Formular: C9H18N2O3
Molecular Mass: 202.25082
Monoisotopic Mass: 202.13174245
SMILES and InChIs

SMILES:
C(OC(=O)N1C[C@H]([C@@H](C1)O)N)(C)(C)C
Canonical SMILES:
O[C@@H]1CN(C[C@H]1N)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5,10H2,1-3H3/t6-,7-/m1/s1
InChIKey:
MOZOQDNRVPHFOO-RNFRBKRXSA-N

Cite this record

CBID:52650 http://www.chembase.cn/molecule-52650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate
Synonyms
(3R,4R)-tert-Butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
CAS Number
330681-18-0
148214-90-8
MDL Number
MFCD11111251
PubChem SID
162057413
PubChem CID
11275699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11275699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.175874  H Acceptors
H Donor LogD (pH = 5.5) -3.2971327 
LogD (pH = 7.4) -1.8633006  Log P -0.44876203 
Molar Refractivity 51.302 cm3 Polarizability 20.672314 Å3
Polar Surface Area 75.79 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
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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