1-tert-Butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate

HCID 59436426

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 220060-17-3
표준 SMILES: COC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C
InChIKey: KXFNLDIOHLDSJA-LBPRGKRZSA-N
분자식: C12H21NO4
평균 분자량: 243.3 g/mol

이름 및 식별자

우선 이름: 1-tert-Butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
IUPAC: 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
영어명: 1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
분자식: C12H21NO4
분자량: 243.3

이름 및 동의어

220060-17-31-tert-butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylateRefChem:436594886-920-0(S)-N-Boc-2-methylproline methyl esterMFCD20487695SCHEMBL3000663(S)-N-Boc-2-methylprolinemethylesterAB89377AS-78329CS-0184897D95206

이름 더 보기

Daridorexant Impurity 108Daridorexant Hydrochloride Impurity 1081-tert-butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate - [B85104]1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-

1-(tert-butyl) 2-methyl (S)-2-methylpyrrolidine-1,2-dicarboxylateN-tert-butoxycarbonWLZ4274KXFNLDIOHLDSJA-LBPRGKRZSA-NL-N-Boc-2-methylproline Methyl EsterSY344413F625787N-tert-butoxycarbonyl-2-methylproline methyl ester

데이터베이스 식별자

CAS: 220060-17-3
PubChem CID: 59436426
EC Number: 886-920-0
Nikkaji: J2.784.677G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 321

물리화학적 성질

끓는 점: 294.5 · 294.5±33.0 °C(Predicted)
밀도: 1.091 · 1.091±0.06 g/cm3(Predicted)
산도 계수 (pKa): -3.29 · -3.29±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.