benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase编号: 65953
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C(=O)(N[C@H]1C[C@H](CC1)CO)OCc1ccccc1
• Canonical SMILES: OC[C@H]1CC[C@H](C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-9-12-6-7-13(8-12)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)/t12-,13+/m0/s1
• InChIKey: FDKXYQLCKKQFKQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC传统名: benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate
• 别名: Benzyl N-[(1R,3S)-3-(hydroxymethyl)-cyclopentyl]carbamate; Benzyl [(1R,3S)-3-(hydroxymethyl)cyclopent-1-yl]carbamate; (1R,3S)-1-Amino-3-(hydroxymethyl)cyclopentane, N-CBZ protected; [(1S,3R)-3-{[(Benzyloxy)carbonyl]amino}cyclopent-1-yl]methanol; benzyl N-[(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate

登记号

• MDL号: MFCD22126135
• PubChem SID: 162031692
• PubChem CID: 66545223

理论计算性质

• Acid pKa: 14.912788
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8201481
• LogD (pH = 7.4): 1.8201481
• Log P: 1.8201481
• 摩尔折射率: 68.4123 cm^3
• 极化性: 26.851816 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >97%