CAS 203866-14-2 (2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid (HCID 12043048)

기본 정보

CAS: 203866-14-2
표준 SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O
InChIKey: YGWZXQOYEBWUTH-RQJHMYQMSA-N
분자식: C10H16FNO4
평균 분자량: 233.24 g/mol
단동위원소 질량: 233.10633615

이름 및 식별자

우선 이름: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
IUPAC: (2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
영어명: 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate
분자식: C10H16FNO4
분자량: 233.24

이름 및 동의어

(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid(2S,4R)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acidRefChem:3989221-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate633-845-4203866-14-2N-Boc-trans-4-fluoro-L-proline(2S,4R)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid2085759-54-0MFCD06796085rel-(2S,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid(2S,4R)-1-(tert-Butoxycarbonyl)-4-fluoro-2-pyrrolidinecarboxylic Acid

이름 더 보기

N-T-BOC-TRANS-4-FLUORO-L-PROLINEN-BOC-(4S,2R)-4-FLUORO-2-PYRROLIDINECARBOXYLIC ACIDBoc-trans-4-F-Pro-OHBoc-trans-4-fluoro-Pro-OHBOC-TRANS-4-FLUORO-L-PROLINEN-Boc-Tran-4-Fluoro-L-proline1-BOC-Trans-4-fluoro-L-proline(2R,4S)-N-BOC-4-FLUORO-D-PROLINE(2S,4R)-N-Boc-trans-4-Fluoro-L-Proline

(2S,4R)-1-Boc-4-fluoro-2-pyrrolidinecarboxylic Acid(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid(2S,4R)-1-Boc-4-fluoropyrrolidine-2-carboxylic acid1,2-PYRROLIDINEDICARBOXYLIC ACID, 4-FLUORO-, 1-(1,1-DIMETHYLETHYL) ESTER, (2S,4R)-AC-14450B3177N-(tert-Butoxycarbonyl)-trans-4-fluoro-L-proline(2S,4R)-1-tert-butoxycarbonyl-4-fluoro-pyrrolidine-2-carboxylic acid

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 300

물리화학적 성질

녹는점: 115 · 115-119°C
끓는 점: 346 · 346.0±42.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
굴절률: -69 ° · -69 ° (C=1, MeOH)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.53 · 3.53±0.40(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
InChIKey: YGWZXQOYEBWUTH-RQJHMYQMSA-N
SMILES: N1(C(OC(C)(C)C)=O)C[C@H](F)C[C@H]1C(O)=O

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도N-Boc-trans-4-fluoro-L-proline is a useful synthetic intermediate. It is used to prepare potent 3- or 4-substituted-2-cyanopyrrolidine dipeptidyl peptidase IV inhibitors. It is also used to synthesize pyrrolotriazines derivatives as pan-Aurora kinase inhibitors and anti-tumor agents.