CAS 91229-91-3 Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate (HCID 11129853)

기본 정보

CAS: 91229-91-3
표준 SMILES: CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIKey: INVKHBRFFCQICU-VIFPVBQESA-N
분자식: C14H23NO5
평균 분자량: 285.34 g/mol
단동위원소 질량: 285.15762284

이름 및 식별자

우선 이름: Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
IUPAC: ditert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
현지명: (S)-N-ALPHA-T-BUTYLOXYCARBONYL-PYROGLUTAMICACIDT-부틸에스테르
영어명: (S)-N-alpha-t-Butyloxycarbonyl-pyroglutamic acid t-butyl ester
분자식: C14H23NO5
분자량: 285.34

이름 및 동의어

91229-91-3DTXSID60456327di-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylateRefChem:336889DTXCID50407146(S)-di-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate(S)-N-Boc-pyroglutamic acid tert-butyl esterMFCD03094770ditert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylateboc-pyr(otbu)-oh(S)-N-Boc-2-pyrrolidone-5-carboxylic acid t-butyl esterdi-tert-butyl (s)-5-oxopyrrolidine-1,2-dicarboxylate

이름 더 보기

(S)-N-ALPHA-T-BUTYLOXYCARBONYL-PYROGLUTAMICACIDT-부틸에스테르Boc-PyBoc-pGlu-OtBuBOC-L-PYR-OTBUBOC-S-PYR-OTBUBOC-(2S)-PYROGLUT-TBU(Tert-Butoxy)Carbonyl Pyr-OtButert-Butyl Boc-L-pyroglutamatetert-Butyl N-Boc-L-pyroglutamate

SCHEMBL713924GS-3393(s)-n-boc-2-pyrrolidone-5-carboxylic acid tert-butyl esterB52161,2-Pyrrolidinedicarboxylic acid, 5-oxo-, bis(1,1-dimethylethyl) ester,(2S)-10.14272/INVKHBRFFCQICU-VIFPVBQESA-N.1tert-Butyl N-(tert-Butoxycarbonyl)-L-pyroglutamatedoi:10.14272/INVKHBRFFCQICU-VIFPVBQESA-N.1

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 72.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 416

물리화학적 성질

녹는점: 55 to · 55.0 to 59.0 °C
끓는 점: 390.7 · 390.7±35.0 °C(Predicted)
밀도: 1.138 · 1.138±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): -4.28 · -4.28±0.40(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKey: INVKHBRFFCQICU-VIFPVBQESA-N
SMILES: N1(C(OC(C)(C)C)=O)C(=O)CC[C@H]1C(OC(C)(C)C)=O