tert-butyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 22330
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: [C@@H]1(N(C[C@@H](C1)O)C(=O)OC(C)(C)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8+/m0/s1
• InChIKey: UFJNFQNQLMGUTQ-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: BOC-trans-4-hydroxy-L-prolinol; Boc-trans-4-hydroxy-L-prolinol; (2S,4R)-tert-butyl-4-hydroxy-2-(hydroxymethyl)carboxylate; N-tert-Butoxycarbonyl-trans-4-hydroxy-L-prolinol; Boc-Hyp-ol; N-Boc-trans-4-hydroxy-L-prolinol; (2S,4R)-N-BOC-羟脯氨醇; N-Boc-4-羟基-L-脯氨醇; N-Boc-trans-4- 羟基-L-脯氨醇

Database IDs

• CAS Number: 61478-26-0
• MDL Number: MFCD02094386
• PubChem SID: 160985637; 24878746
• PubChem CID: 11275979

CALCULATED PROPERTIES

• Acid pKa: 14.6244955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2819205
• LogD (pH = 7.4): -0.28192052
• Log P: -0.2819205
• Molar Refractivity: 54.5099 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: 白色结晶粉末
• Melting Point: 81-86 °C(lit.); 81-86°C
• Optical Rotation: [α]20/D -47°, c = 1 in chloroform

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C10H19NO4

DETAILS

Sigma Aldrich - 546992

Packaging
1 g in glass bottle