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889949-18-2 molecular structure
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tert-butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

ChemBase ID: 52615
Molecular Formular: C10H20N2O3
Molecular Mass: 216.2774
Monoisotopic Mass: 216.14739251
SMILES and InChIs

SMILES:
C1CN(CC1(CO)N)C(=O)OC(C)(C)C
Canonical SMILES:
OCC1(N)CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O3/c1-9(2,3)15-8(14)12-5-4-10(11,6-12)7-13/h13H,4-7,11H2,1-3H3
InChIKey:
BAMSJMDJDXMZDC-UHFFFAOYSA-N

Cite this record

CBID:52615 http://www.chembase.cn/molecule-52615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
Synonyms
tert-Butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CAS Number
889949-18-2
MDL Number
MFCD04115530
PubChem SID
162057378
PubChem CID
24730317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24730317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.74185  H Acceptors
H Donor LogD (pH = 5.5) -3.4447324 
LogD (pH = 7.4) -2.1750288  Log P -0.52480066 
Molar Refractivity 56.3868 cm3 Polarizability 22.50289 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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