trans-4-Boc-amino-2-cyclopentene-1-carboxylic acid methyl ester
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기본 정보
- CAS
168958-19-8- 표준 SMILES
COC(=O)[C@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1- InChIKey
HKLDTKMTZPXEAZ-IUCAKERBSA-N- 분자식
- C12H19NO4
- 평균 분자량
- 241.28 g/mol
- 단동위원소 질량
- 241.13140809
이름 및 식별자
- 우선 이름
- 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
- 영어명
- Trans-(1R,4R)-4-Boc-aMino-2-Cyclopentene-1-carboxylic acid Methyl ester
- 분자식
- C12H19NO4
- 분자량
- 241.28
이름 및 동의어
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
이름 더 보기
(1R,4R)-methyl 4-(tert-butoxycarbonylamino)cyclopent-2-enecarboxylate
데이터베이스 식별자
- CAS
168958-19-8- PubChem CID
- 86313516
물성
구조 계산 물성보충 중
- XLogP
- 1.6
- 극성 표면적
- 64.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 330
물리화학적 성질
- 끓는 점
- 331.2 · 331.2±42.0 °C(Predicted)
- 밀도
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- 용해도
- 메탄올에 용해됨
- 산도 계수 (pKa)
- 11.75 · 11.75±0.40(Predicted)
화학 및 산업
응용 분야
용도(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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