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203866-16-4 molecular structure
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1-tert-butyl 2-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate

ChemBase ID: 143194
Molecular Formular: C11H18FNO4
Molecular Mass: 247.2633232
Monoisotopic Mass: 247.12198628
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)OC)F
Canonical SMILES:
COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)F
InChI:
InChI=1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKey:
METPQQHVRNLTRX-YUMQZZPRSA-N

Cite this record

CBID:143194 http://www.chembase.cn/molecule-143194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 2-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
IUPAC Traditional name
1-tert-butyl 2-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
Synonyms
(2S,4S)-1-tert-Butyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxylate
Methyl-(2S,4S)-N-Boc-4-fluoropyrrolidine-2-carboxylate
N-Boc-cis-4-Fluoro-L-proline methyl ester
(2S,4S)-N-Boc-4-氟吡咯烷-2-羧酸甲酯
(2S,4S)-1-叔丁基-2-甲基-4-氟吡咯烷-1,2-二羧酸酯
N-Boc-顺式-4-氟-L-脯氨酸甲酯
CAS Number
203866-16-4
MDL Number
MFCD11054130
PubChem SID
162237415
PubChem CID
10977773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
717010 external link Add to cart Please log in.
Data Source Data ID
PubChem 10977773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0753399  LogD (pH = 7.4) 1.0753399 
Log P 1.0753399  Molar Refractivity 57.4543 cm3
Polarizability 22.804234 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.153 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.448 expand Show data source
Optical Rotation
[α]22/D -67.0°, c = 0.5 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H18FNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 717010 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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