(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid

HCID 21727417

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Grundinformationen

CAS: 84348-38-9
Standard-SMILES: C=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIKey: ULLGRIBXGPATMA-QMMMGPOBSA-N
Summenformel: C11H17NO4
Durchschnittliche Molmasse: 227,26 g/mol
Monoisotopische Masse: 227,11575802

Namen und Bezeichner

Bevorzugter Name: (2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid
IUPAC: (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Englischer Name: (S)-4-METHYLENE-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER
Summenformel: C11H17NO4
Molmasse: 227.26

Namen und Synonyme

(2S)-1-[(tert-butoxy)carbonyl]-4-methylidenepyrrolidine-2-carboxylic acid(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acidRefChem:397760687-059-184348-38-9N-Boc-4-methylene-L-proline(S)-1-(tert-butoxycarbonyl)-4-methylenepyrrolidine-2-carboxylic acid1-Boc-(S)-4-Methylenepyrrolidine-2-carboxylic acidN-tert-Butoxycarbonyl-4-methylene-L-prolineMFCD01861787(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acidCS-0009247

Weitere Namen anzeigen

BOC-4-METHYLENE-L-PROLINEN-T-BOC-4-METHYLENE-L-PROLINEN-Boc-4-methylene-L-proline 97%(2S)-N-Boc-4-methylene-L-proline

(2S)-1-tert-butoxycarbonyl-4-methylene-pyrrolidine-2-carboxylic acid(5)-1-(tert-Butoxycarbonyl)-4-methylenepyrrolidine-2-carboxylic acidBoc-4-Methylene-Pro-OH(S)-4-Methylene-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl esterSCHEMBL5712004-Methylene-1-Boc-L-prolineDTXSID70617427ULLGRIBXGPATMA-QMMMGPOBSA-N

Datenbank-Bezeichner

CAS: 84348-38-9
PubChem CID: 21727417
DTXSID: DTXSID70617427
EC Number: 687-059-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 329

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-115 °C
Siedepunkt: 349.9 · 349.9±42.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: solid
pka: 3.8 · 3.80±0.20(Predicted)
Wasserlöslichkeit: Insoluble in water.
Major Application: peptide synthesis
InChI: 1S/C11H17NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H,13,14)/t8-/m0/s1
InChIKey: ULLGRIBXGPATMA-QMMMGPOBSA-N
SMILES: CC(C)(C)OC(=O)N1CC(=C)C[C@H]1C(O)=O
CAS Datenbank: 84348 · 84348-38-9

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 (100%): 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 42 reports by companies from 4 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 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenAs important intermediates in various areas such as peptide synthesis, asymmetric synthesis, medicinal chemistry, and polymer chemistry. The fluorous prolins were synthesized from commercially available N-Boc-4-methylene- L-proline.