CAS 159622-10-3 (1R,2S)-1-(((1,1-Dimethylethoxy)carbonyl)amino)-2-ethenylcyclopropanecarboxylic acid (HCID 10376443)

기본 정보

CAS: 159622-10-3
표준 SMILES: C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIKey: RFAQWADNTLIWMG-RDDDGLTNSA-N
분자식: C11H17NO4
평균 분자량: 227.26 g/mol
단동위원소 질량: 227.11575802

이름 및 식별자

우선 이름: (1R,2S)-1-(((1,1-Dimethylethoxy)carbonyl)amino)-2-ethenylcyclopropanecarboxylic acid
IUPAC: trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
영어명: VINYL ACCA
분자식: C11H17NO4
분자량: 227.26

이름 및 동의어

159622-10-3RefChem:1049432(1R,2S)-1-(((1,1-Dimethylethoxy)carbonyl)amino)-2-ethenylcyclopropanecarboxylic acid213316-50-8(1R,2S)-1-tert-Butoxycarbonylamino-2-vinylcyclopropanecarboxylic acid(1R,2S)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic acidMFCD11042412(1R,2S)-1-{[(tert-Butoxy)carbonyl]amino}-2-ethenylcyclopropane-1-carboxylic acidCyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1R,2S)-rel-Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1R,2S)-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid(1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylic acid

이름 더 보기

EOS-61403VINYL ACCAVINYL ACCA USP/EP/BP-2-vinylcyclopropanecarboxylic acid1-diMethylethoxy)carbonyl]aMino]-2-ethenyl-(1R,2S)-1-Boc-2-vinylcyclopropanecarboxylic acidVINYL ACCA A.K.A (1R,2S) N-BOC-1-AMINO-2-VINYL CYC

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 331

물리화학적 성질

끓는 점: 361 · 361.0±42.0 °C(Predicted)
밀도: 1.17 · 1.17±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 4.95 · 4.95±0.50(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11-/m1/s1
InChIKey: RFAQWADNTLIWMG-RDDDGLTNSA-N
SMILES: [C@@]1(NC(OC(C)(C)C)=O)(C(O)=O)C[C@H]1C=C