(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid

HCID 12043048

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Grundinformationen

CAS: 203866-14-2
Standard-SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O
InChIKey: YGWZXQOYEBWUTH-RQJHMYQMSA-N
Summenformel: C10H16FNO4
Durchschnittliche Molmasse: 233,24 g/mol
Monoisotopische Masse: 233,10633615

Namen und Bezeichner

Bevorzugter Name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
IUPAC: (2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Englischer Name: 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate
Summenformel: C10H16FNO4
Molmasse: 233.24

Namen und Synonyme

(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid(2S,4R)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acidRefChem:3989221-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate633-845-4203866-14-2N-Boc-trans-4-fluoro-L-proline(2S,4R)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid2085759-54-0MFCD06796085rel-(2S,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid(2S,4R)-1-(tert-Butoxycarbonyl)-4-fluoro-2-pyrrolidinecarboxylic Acid

Weitere Namen anzeigen

N-T-BOC-TRANS-4-FLUORO-L-PROLINEN-BOC-(4S,2R)-4-FLUORO-2-PYRROLIDINECARBOXYLIC ACIDBoc-trans-4-F-Pro-OHBoc-trans-4-fluoro-Pro-OHBOC-TRANS-4-FLUORO-L-PROLINEN-Boc-Tran-4-Fluoro-L-proline1-BOC-Trans-4-fluoro-L-proline(2R,4S)-N-BOC-4-FLUORO-D-PROLINE(2S,4R)-N-Boc-trans-4-Fluoro-L-Proline

(2S,4R)-1-Boc-4-fluoro-2-pyrrolidinecarboxylic Acid(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid(2S,4R)-1-Boc-4-fluoropyrrolidine-2-carboxylic acid1,2-PYRROLIDINEDICARBOXYLIC ACID, 4-FLUORO-, 1-(1,1-DIMETHYLETHYL) ESTER, (2S,4R)-AC-14450B3177N-(tert-Butoxycarbonyl)-trans-4-fluoro-L-proline(2S,4R)-1-tert-butoxycarbonyl-4-fluoro-pyrrolidine-2-carboxylic acid

Datenbank-Bezeichner

CAS: 203866-14-2
PubChem CID: 12043048
DTXSID: DTXSID70476394
EC Number: 633-845-4
Nikkaji: J932.819J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 300

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-119°C
Siedepunkt: 346 · 346.0±42.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)
Brechungsindex: -69 ° · -69 ° (C=1, MeOH)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.53 · 3.53±0.40(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
InChIKey: YGWZXQOYEBWUTH-RQJHMYQMSA-N
SMILES: N1(C(OC(C)(C)C)=O)C[C@H](F)C[C@H]1C(O)=O
CAS Datenbank: 203866 · 203866-14-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenN-Boc-trans-4-fluoro-L-proline is a useful synthetic intermediate. It is used to prepare potent 3- or 4-substituted-2-cyanopyrrolidine dipeptidyl peptidase IV inhibitors. It is also used to synthesize pyrrolotriazines derivatives as pan-Aurora kinase inhibitors and anti-tumor agents.