1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate

HCID 4572775

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Grundinformationen

CAS: 122684-33-7
Standard-SMILES: COC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIKey: LIWFYAVKYUQMRE-UHFFFAOYSA-N
Summenformel: C11H19NO4
Durchschnittliche Molmasse: 229,27 g/mol
Monoisotopische Masse: 229,13140809

Namen und Bezeichner

Bevorzugter Name: 1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-methyl pyrrolidine-1,3-dicarboxylate
Englischer Name: Methyl 1-Boc-3-pyrrolidinecarboxylate
Summenformel: C11H19NO4
Molmasse: 229.27

Namen und Synonyme

1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylateRefChem:436658800-808-0122684-33-7Methyl 1-BOC-3-pyrrolidinecarboxylateMFCD040386831,3-PYRROLIDINEDICARBOXYLIC ACID, 1-(1,1-DIMETHYLETHYL) 3-METHYL ESTERMethyl 1-N-Boc-DL-beta-prolinate1-O-tert-butyl 3-O-methyl pyrrolidine-1,3-dicarboxylateMETHYL 1-BOC-PYRROLIDINE-3-CARBOXYLATEMETHYL 1-(TERT-BUTOXYCARBONYL)-3-PYRROLIDINECARBOXYLATEPyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester

Weitere Namen anzeigen

1-(Tert-butoxycarbonyl)-3-methylpyrrolidine-3-carboxylic acid1-Boc-3Methyl1-Boc-3-pyrrolidineMethyl 1-Boc-pyrrolidine-...3-CARBOXY-1-BOC-PYRROLIDINE METHYL ESTER

1-t-Butyloxycarbonyl-3-methoxycarbonyl pyrrolidineBCP14957Tert-butyl Methyl Pyrrolidine-1,3-dicarboxylateO1-tert-butyl O3-methyl pyrrolidine-1,3-dicarboxylateSCHEMBL11193071-(tert-butyl) 3-methyl pyrrolidine-1,3-dicarboxylateDTXSID00404403LIWFYAVKYUQMRE-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 122684-33-7
PubChem CID: 4572775
DTXSID: DTXSID00404403
EC Number: 800-808-0
Nikkaji: J2.744.977H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 282

Physikochemische Eigenschaften

Siedepunkt: 105 ℃/0.2mm · 105℃/0.2mm
Dichte: 1.12 · 1.120±0.06 g/cm3(Predicted)
Brechungsindex: 1.456 to · 1.4560 to 1.4600
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
pka: -2.65 · -2.65±0.40(Predicted)
Farbe: Colorless to Light orange to Yellow
InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3
InChIKey: LIWFYAVKYUQMRE-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(OC)=O)C1
CAS Datenbank: 122684 · 122684-33-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.