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101469-92-5 molecular structure
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tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

ChemBase ID: 796026
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)O)C(=O)OC(C)(C)C
Canonical SMILES:
O[C@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKey:
APCBTRDHCDOPNY-ZETCQYMHSA-N

Cite this record

CBID:796026 http://www.chembase.cn/molecule-796026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
Synonyms
(S)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate
(S)-1-N-Boc-3-Hydroxypyrrolidine
CAS Number
101469-92-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.823066  H Acceptors
H Donor LogD (pH = 5.5) 0.34841445 
LogD (pH = 7.4) 0.34841442  Log P 0.34841445 
Molar Refractivity 48.5474 cm3 Polarizability 19.142935 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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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