(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

HCID 1512491

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Grundinformationen

CAS: 72925-16-7
Standard-SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1
InChIKey: HRMRQBJUFWFQLX-SSDOTTSWSA-N
Summenformel: C10H17NO4
Durchschnittliche Molmasse: 215,25 g/mol
Monoisotopische Masse: 215,11575802

Namen und Bezeichner

Bevorzugter Name: (3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
IUPAC: (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Englischer Name: (R)-1-N-Boc-beta-proline
Summenformel: C10H17NO4
Molmasse: 215.25

Namen und Synonyme

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid(3R)-1-((tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acidRefChem:4007351-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate674-617-472925-16-7(R)-1-N-Boc-beta-proline(R)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid(R)-1-Boc-pyrrolidine-3-carboxylic acidMFCD03094727(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acidN-BOC-D-BETA-PROLINE

Weitere Namen anzeigen

(S)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acidB67255BOC-L-B-PROLINEBoc-D-beta-Proline(3S)-BOC-BETA-PRO-OH(R)-N-Boc-Beta-ProlineN-Boc-D-^b-proline, 95%(S)-1-N-BOC-BETA-PROLINE

(R)-1-BOC-3-PYRROLIDINECARBOXYLIC ACID(R)-1-N-Boc-ss-prolineCS-B0422(3r)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid(r)-1-n-boc-pyrrolidine-3-carboxylic acid(3R)-1-(TERT-BUTOXYCARBONYL)-3-PYRROLIDINECARBOXYLIC ACID(r)-1-boc-3-carboxyl pyrrolidine(s)-1-n-boc-pyrrolidine-3-carboxylic acid

Datenbank-Bezeichner

CAS: 72925-16-7
PubChem CID: 1512491
DTXSID: DTXSID00363687
EC Number: 674-617-4
Nikkaji: J1.446.649E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 269

Physikochemische Eigenschaften

Schmelzpunkt: 138 · 138-143°C
Siedepunkt: 337.2 · 337.2±35.0 °C(Predicted)
Dichte: 1.201 · 1.201±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in Dimethyl sulfoxide (DMSO).
Aggregatzustand: solid
pka: 4.47 · 4.47±0.20(Predicted)
Farbe: White to off-white
InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKey: HRMRQBJUFWFQLX-SSDOTTSWSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@@H](C(O)=O)C1
CAS Datenbank: 72925 · 72925-16-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H400 (97.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.；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.