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479253-00-4 molecular structure
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tert-butyl (3S)-3-fluoropyrrolidine-1-carboxylate

ChemBase ID: 94115
Molecular Formular: C9H16FNO2
Molecular Mass: 189.2272432
Monoisotopic Mass: 189.11650698
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)F)C(=O)OC(C)(C)C
Canonical SMILES:
F[C@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKey:
SUECTKVSIDXQQE-ZETCQYMHSA-N

Cite this record

CBID:94115 http://www.chembase.cn/molecule-94115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-fluoropyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-fluoropyrrolidine-1-carboxylate
Synonyms
tert-Butyl (3S)-3-fluoropyrrolidine-1-carboxylate
(3S)-3-Fluoropyrrolidine, N-BOC protected
(S)-1-Boc-3-Fluoropyrrolidine
CAS Number
479253-00-4
MDL Number
MFCD04114064
PubChem SID
162080770
PubChem CID
18453464

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2395062  LogD (pH = 7.4) 1.2395062 
Log P 1.2395062  Molar Refractivity 46.8553 cm3
Polarizability 18.256605 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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