CAS 820971-67-3 tert-Butyl 3-(methoxy(methyl)carbamoyl)azetidine-1-carboxylate (HCID 21306970)

基本情報

CAS: 820971-67-3
標準SMILES: CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIKey: RPCWHOFDACENQM-UHFFFAOYSA-N
分子式: C11H20N2O4
平均分子量: 244.29 g/mol
単同位体質量: 244.14230712

名称と識別子

優先名称: tert-Butyl 3-(methoxy(methyl)carbamoyl)azetidine-1-carboxylate
IUPAC: tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate
英語名: tert-butyl 3-(methoxy(methyl)carbamoyl)azetidine-1-carboxylate
分子式: C11H20N2O4
分子量: 244.29

名称と別名

820971-67-3tert-Butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylatetert-Butyl 3-(methoxy(methyl)carbamoyl)azetidine-1-carboxylateDTXSID20612184RefChem:383336DTXCID80562939873-221-0MFCD11975576C11H20N2O41-Boc-N-methoxy-N-methylazetidine-3-carboxamide1-AZETIDINECARBOXYLIC ACID, 3-[(METHOXYMETHYLAMINO)CARBONYL]-, 1,1-DIMETHYLETHYL ESTERtert-butyl 3-{[methoxy(methyl)amino]carbonyl}azetidine-1-carboxylate

名称をさらに表示

1-Azetidinecarboxylic acid, 3-[(methoxymethylamino)carbonyl]...tert-butyl 3-(2-(methoxy(methyl)amino)acetyl)azetidine-1-carboxylatetert-Butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate - [B2008]3-[(Methoxymethylamino)carbonyl]-1-azetidinecarboxylicacid,1,1-dimethylethylester

3-(Methoxy-methyl-carbamoyl)-azetidine-1-carboxylic acid tert-butyl ester1-Boc-3-(methoxy(methyl)carbamoyl)azetidine1-Boc-3-[Methoxy(Methyl)carbaMoyl]azetidine2702ACSCHEMBL278133RPCWHOFDACENQM-UHFFFAOYSA-NVHB97167AKOS016006364

物性

構造計算による物性

XLogP: 0.4
極性表面積: 59.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 305

物理化学的性質

沸点: 308.1 · 308.1±52.0 °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): -2.99 · -2.99±0.40(Predicted)
外見: solid
InChI: 1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-8(7-13)9(14)12(4)16-5/h8H,6-7H2,1-5H3
InChIKey: RPCWHOFDACENQM-UHFFFAOYSA-N
SMILES: CON(C)C(=O)C1CN(C1)C(=O)OC(C)(C)C
CAS データベース: 820971 · 820971-67-3

安全と法規制

GHS分類

GHS Classification · 4 件

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.