1-Boc-D-Pyroglutamic acid ethyl ester

HCID 820885CAS 144978-35-8

기본 정보

표준 SMILES: CCOC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIKey: YWWWGFSJHCFVOW-MRVPVSSYSA-N
분자식: C12H19NO5
평균 분자량: 257.28 g/mol
단동위원소 질량: 257.12632271

이름 및 식별자

우선 이름: 1-Boc-D-Pyroglutamic acid ethyl ester
IUPAC: 1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
영어명: 1-BOC-D-PYROGLUTAMIC ACID ETHYL ESTER
분자식: C12H19NO5
분자량: 257.28

이름 및 동의어

144978-35-81-Boc-D-Pyroglutamic acid ethyl esterDTXSID60356252RefChem:228209DTXCID70307311Ethyl Boc-D-pyroglutamateBoc-D-Pyr-OEtEthyl Boc-D-PyroglutamateMFCD09261329Ethyl N-(tert-Butoxycarbonyl)-D-pyroglutamate1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylateO1-tert-butyl O2-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate

이름 더 보기

1-(tert-butyl) 2-ethyl (R)-5-oxopyrrolidine-1,2-dicarboxylateBoc-D-Pyroglutanic acid ethyl esterBoc-D-PyrogBoc-D-PyrogLBOC-D-Pyr.OetBoc-D-ethyl pyroglutamate

1-tert-butyl 2-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate(R)-5-OXO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 2-ETHYL ESTER1,2-PYRROLIDINEDICARBOXYLIC ACID, 5-OXO-, 1-(1,1-DIMETHYLETHYL) 2-ETHYL ESTER, (2R)-(R)-1-TERT-BUTYL 2-ETHYL 5-OXOPYRROLIDINE-1,2-DICARBOXYLATE(R)-1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic Acid Ethyl Ester1-(1,1-dimethylethyl) 2-ethyl (2R)-5-oxo-1,2-pyrrolidinedicarboxylateDZF96M8CYAEthyl N-Boc-D-pyroglutamate

데이터베이스 식별자

CAS: 144978-35-8
PubChem CID: 820885
DTXSID: DTXSID60356252
UNII: DZF96M8CYA
Nikkaji: J954.335J

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 72.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 358

물리화학적 성질

녹는점: 54 to · 54.0 to 58.0 °C
끓는 점: 375 · 375.0±35.0 °C(Predicted)
밀도: 1.182 · 1.182±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): -4.15 · -4.15±0.40(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKey: YWWWGFSJHCFVOW-MRVPVSSYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C(=O)CC[C@@H]1C(OCC)=O

안전 및 규제

안전 데이터

HS 번호: 2933.79.8500

화학 및 산업

응용 분야

용도1-Boc-D-Pyroglutamic acid ethyl ester is a crucial compound that could be used as a pharmaceutical intermediate in pharmaceutical synthesis and scientific research. It could synthesise (2S,5S)-N-Boc-5-methylpyrrolidine-2-carboxylic acid.