trans-4-Boc-amino-2-cyclopentene-1-carboxylic acid methyl ester
Grundinformationen
- CAS
168958-19-8- Standard-SMILES
COC(=O)[C@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1- InChIKey
HKLDTKMTZPXEAZ-IUCAKERBSA-N- Summenformel
- C12H19NO4
- Durchschnittliche Molmasse
- 241,28 g/mol
- Monoisotopische Masse
- 241,13140809
Namen und Bezeichner
- Bevorzugter Name
- trans-4-Boc-amino-2-cyclopentene-1-carboxylic acid methyl ester
- IUPAC
- methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
- Englischer Name
- Trans-(1R,4R)-4-Boc-aMino-2-Cyclopentene-1-carboxylic acid Methyl ester
- Summenformel
- C12H19NO4
- Molmasse
- 241.28
Namen und Synonyme
168958-19-8Peramivir Impurity 19trans-4-Boc-amino-2-cyclopentene-1-carboxylic acid methyl ester(1R,4R)-Methyl 4-((tert-butoxycarbonyl)amino)cyclopent-2-enecarboxylatemethyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate2-Cyclopentene-1-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester, (1R,4R)-SCHEMBL28572940(1R,4R)-Methyl4-((tert-butoxycarbonyl)amino)cyclopent-2-enecarboxylatemethyl (1R,4R)-4-((tert-butoxycarbonyl)amino)cyclopent-2-ene-1-carboxylatemethyl (1R,4R)-4-(tert-butoxycarbonylamino)cyclopent-2-ene-1-carboxylatetrans-(1R,4R)-4-Boc-amino-2-cyclopentene-1-carboxylic acid methyl esterPeramivir Impurity 37
Weitere Namen anzeigen
(1R,4R)-methyl 4-(tert-butoxycarbonylamino)cyclopent-2-enecarboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 64,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 330
Physikochemische Eigenschaften
- Siedepunkt
- 331.2 · 331.2±42.0 °C(Predicted)
- Dichte
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- Löslichkeit
- soluble in Methanol
- pka
- 11.75 · 11.75±0.40(Predicted)
Chemie und Industrie
Anwendungen
Verwenden(1R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-carboxylic Acid Methyl Ester is an intermediate in synthesizing trans-Abacavir Dihydrochloride (A104995), which is an impurity of Abacavir. Abacavir (A104990) is a carbocyclic 2''-deoxyguanosine nucleoside reverse transcriptase inhibitor and an anti-HIV drug used to treat HIV infection (1). Intracellular enzymes convert Abacavir to its active form, carbovir-triphosphate (CBV-TP), which then selectively inhibits HIV reverse transcriptase by incorporating into viral DNA (2). Abacavir is metabolized in the liver by uridine diphosphate glucuronyltransferase and alcohol dehydrogenase resulting in inactive glucuronide and carboxylate metabolites, respectively.
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