CAS 16217-15-5 1-Benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate (HCID 11594288)

기본 정보

CAS: 16217-15-5
표준 SMILES: COC(=O)[C@@H]1CC(=O)CN1C(=O)OCc1ccccc1
InChIKey: XRFKZAWVKVORNI-LBPRGKRZSA-N
분자식: C14H15NO5
평균 분자량: 277.27 g/mol
단동위원소 질량: 277.09502258

이름 및 식별자

우선 이름: 1-Benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
IUPAC: 1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
영어명: (S)-1-Benzyl 2-Methyl 4-Oxopyrrolidine-1,2-Dicarboxylate
분자식: C14H15NO5
분자량: 277.27

이름 및 동의어

16217-15-51-benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylateDTXSID50469163RefChem:227869DTXCID10419982(S)-1-Benzyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylateMFCD096081161-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylateMethyl (S)-1-CBZ-4-oxo-2-pyrrolidine carboxylate(s)-L-benzyl-2-methyl 4-oxopyrrolidine-1,2-dicarboxylate1-Cbz-4-oxo-L-proline methyl ester1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 2-methyl 1-(phenylmethyl) ester, (2S)-

이름 더 보기

1-benzyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylateZ-4-Oxo-Pro-OMeMethyl N-Cbz-4-oxo-L-prolinate(2S)-N-Cbz-4-oxo-L-proline methyl ester(S)-Cbz 1-methyl-4-oxopyrrolidine-2-carboxylateMethyl (S)-1-Cbz-4-oxopyrrolidine-2-carboxylate1-benzyloxycarbonyl-4-oxo-L-proline methyl ester

AKOS015995268(S)-1-Benzyl2-methyl4-oxopyrrolidine-1,2-dicarboxylate(2S)-4-Oxo-1,2-pyrrolidinedicarboxylic Acid 1-Benzyl 2-Methyl EsterEN300-7421474(S)-1-benzyloxycarbonyl-4-oxoproline methyl ester1-benzyl 2-methyl (S)-4-oxopyrrolidine-1,2-dicarboxylateXRFKZAWVKVORNI-LBPRGKRZSA-NCbz-4-Oxo-Pro-OMe

물성

구조 계산 물성

XLogP: 1.1
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: 389

물리화학적 성질

끓는 점: 422.1 · 422.1±45.0 °C(Predicted)
밀도: 1.306 · 1.306±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 디클로로메탄, 디메틸술폭시드, 에틸아세테이트 에 용해됨
물리적 상태: 기름
산도 계수 (pKa): -3.91 · -3.91±0.40(Predicted)
색상: 연노랑

화학적 성질

Light Yellow Oil

안전 및 규제

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야

용도(S)-1-Benzyl 2-Methyl 4-Oxopyrrolidine-1,2-Dicarboxylate is used in the preparation of dipeptidyl peptidase IV inhibitors and (hydroxy)(carbamoyl)pyrimidinones as potent and orally bioavailable HIV integrase inhibitors.