Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OC(=O)NC1(C(=O)O)CCC(=O)CC1
- InChIKey
- LFRYGIDGYXKHNS-UHFFFAOYSA-N
- 分子式
- C12H19NO5
- 平均分子量
- 257.28 g/mol
- 单同位素质量
- 257.12632271
COMPUTED
结构计算性质
- XLogP
- 0.5
- 极性表面积
- 92.7 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 4
- 重原子
- 18
- 形式电荷
- 0
- 复杂度
- 359
GHS
GHS分类
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
HAZARDS
危害信息
Hazard Classes and Categories
Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylic acid1-(((Tert-butoxy)carbonyl)amino)-4-oxocyclohexane-1-carboxylic acidRefChem:418137990-906-0285996-76-11-(BOC-AMINO)-4-OXOCYCLOHEXANECARBOXYLIC ACIDMFCD041155051-BOC-amino-4-oxo-cyclohexanecarboxylic acid1-((tert-Butoxycarbonyl)amino)-4-oxocyclohexanecarboxylic acid1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acidCYCLOHEXANECARBOXYLIC ACID, 1-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-4-OXO-1-TERT-BUTOXYCARBONYLAMINO-4-OXO-CYCLOHEXANECARBOXYLIC ACID1-tert-Butoxycarbonylamino-4-oxo-cyclohexanecarboxylicacid1-[(tert-Butoxycarbonyl)amino]-4-oxocyclohexane-1-carboxylic acid1-((tert-butoxycarbonyl)amino)-4-oxocyclohexane-1-carboxylic acidCyclohexanecarboxylicacid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-4-oxo-1-(Boc-amino)-4-oxocyclohexanecarboxylicAcid1-(Boc-amino)-4-oxo-cyclohexanecarboxylic acidSCHEMBL1953820DTXSID40646966
REACTIONS
