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

• ChemBase ID: 89542
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: N1([C@H](C[C@@H](C1)O)CO)C(=O)OC(C)(C)C
• 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+/m1/s1
• InChIKey: UFJNFQNQLMGUTQ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: trans-4-Hydroxy-L-prolinol, N-BOC protected; tert-Butyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate; (2S,4R)-4-Hydroxy-2-(hydroxymethyl)pyrrolidine, N-BOC protected

Database IDs

• CAS Number: 61478-26-0
• PubChem SID: 162076419
• PubChem CID: 12709320

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

• Melting Point: 81-86°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon