N‐BOC‐2‐メチル‐DL‐プロリン

1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

HCID 4198035

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 203869-80-1
標準SMILES: CC(C)(C)OC(=O)N1CCCC1(C)C(=O)O
InChIKey: YQXRKJHVAUKXRN-UHFFFAOYSA-N
分子式: C11H19NO4
平均分子量: 229.27 g/mol
単同位体質量: 229.13140809

名称と識別子

優先名称: 1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
IUPAC: 2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
現地名: N‐BOC‐2‐メチル‐DL‐プロリン
英語名: BOC-ALPHA-ALLYL-ME-DL-PRO-OH
分子式: C11H19NO4
分子量: 229.27

名称と別名

1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid1-((tert-butoxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acidRefChem:418964676-379-7203869-80-11-Boc-2-methyl-DL-proline1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acidMFCD030954942-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic AcidBoc-|A-Me-DL-Pro-OH1-Boc-2-methyl-2-pyrrolidinecarboxylic acidBoc-alpha-Me-DL-Pro-OH

名称をさらに表示

N‐BOC‐2‐メチル‐DL‐プロリン1-BOC-2-メチル-DL-プロリンBoc-α-Me-DL-Pro-OHＮ-Boc-2-メチル-ＤＬ-プロリンboc-α-me-dl-pro-ohBoc-α-Me-DL-Pro-OHBoc-α-Me-DL-Pro-OH, CAS 203869-80-1BOC-ALPHA-ALLYL-ME-DL-PRO-OH USP/EP/BP

2-Methyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) esterBOC-ALPHA-ALLYL-ME-DL-PRO-OH2-methyl-pyrrol1-(tert-butoxycarbonyl)-2-methylprolineBoc-DL-|A-Me-Pro-OHSCHEMBL192363orb3143742

データベース識別子

CAS: 203869-80-1
PubChem CID: 4198035
DTXSID: DTXSID70400730
EC Number: 676-379-7

物性

構造計算による物性

XLogP: 1.4
極性表面積: 66.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 308

物理化学的性質

融点: 91 · 91-94 °C
沸点: 337.8 · 337.8±35.0 °C(Predicted)
比重(密度): 1.16 · 1.160±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.2 · 4.20±0.20(Predicted)
外見: solid
色: Off-white
BRN: 5869143 · 5869143
主な用途: ペプチド合成
InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)
InChIKey: YQXRKJHVAUKXRN-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1(C)C(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.