1-tert-ブトキシカルボニル-4-オキソ-3-ピペリジンカルボン酸エチル

1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate

HCID 6420876CAS 98977-34-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N
分子式: C13H21NO5
平均分子量: 271.31 g/mol
単同位体質量: 271.14197277

名称と識別子

優先名称: 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate
IUPAC: 1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate
現地名: 1-tert-ブトキシカルボニル-4-オキソ-3-ピペリジンカルボン酸エチル
英語名: N-Boc-3-carboethoxy-4-piperidone
分子式: C13H21NO5
分子量: 271.31

名称と別名

98977-34-5RefChem:4192181-(1,1-dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylateN-Boc-3-Carboethoxy-4-piperidone1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylateMFCD018621894-Oxo-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylateO1-tert-butyl O3-ethyl 4-oxopiperidine-1,3-dicarboxylate1-N-Boc-4-oxo-3-piperidinecarboxylic acid ethyl esterEthyl 1-tert-Butoxycarbonyl-4-oxo-3-piperidinecarboxylateEthyl 1-Boc-4-oxo-3-piperidinecarboxylate

名称をさらに表示

1-tert-ブトキシカルボニル-4-オキソ-3-ピペリジンカルボン酸エチル1-Boc-3-エトキシカルボニル-4-ピペリドン1-Boc-4-オキソ-3-ピペリジンカルボン酸エチル1-tert-ブトキシカルボニル-3-エトキシカルボニル-4-ピペリドンN-BOC-3-カルボエトキシ-4-ピペリドンN-Boc-3-carboethoxy piperidone4-oxopiperidine-1,3-dicarboxyLN-Boc-3-Carboethxy-4-PiperidoneN-BOC-3-CARBETHOXY-4-PIPERIDONEN-Boc-3-carboethoxy-4-piperidon

1-tert-butoxycarbonyl-3-ethoxycarbonyl-4-piperidoneN-Boc-4-Oxo-3-piperidinecarboxylic acid ethyl esterEthyl N-Boc-4-oxopiperidine-3-carboxylateSCHEMBL183637DTXSID204235901-(1,1-Dimethylethyl) 3-ethyl 4-oxopiperidine-1,3-dicarboxylate4-oxopiperidine-1,3-dicarboxylic acid 1-tert-butyl 3-ethyl ester1-Boc-3-ethoxycarbonyl-4-piperidone

データベース識別子

CAS: 98977-34-5
PubChem CID: 6420876
DTXSID: DTXSID20423590
EC Number: 619-384-1
Nikkaji: J887.394A

物性

構造計算による物性

XLogP: 1.1
極性表面積: 72.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 19
形式電荷: 0
複雑度: 372

物理化学的性質

融点: 62 to · 62.0 to 66.0 °C
沸点: 364.6 · 364.6±42.0 °C(Predicted)
比重(密度): 1.152 · 1.152±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 11.08 · 11.08±0.20(Predicted)
色: White to Yellow
InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(C(OCC)=O)C1

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

ridadr: UN3259
hs_code: 29333990
risk_code: 36/38
safety_code: 36
hazard_class: 8

化学と産業

応用分野 · 1 件

説明N-Boc-3-Carboethoxy-4-piperidone has several applications in scientific research. It is used as a biochemical reagent, a pharmaceutical intermediate, and a building block in organic synthesis. In biochemical research, N-Boc-3-Carboethoxy-4-piperidone can be a substrate for various enzymes, such as proteases and glycosidases. It can also be used as a starting material for synthesising various pharmaceuticals, such as antibiotics and anti-inflammatory drugs. Finally, it can be used as a building block in organic synthesis, as it can be used to synthesize various polymers and other organic compounds.