2-[(2S)-1-[(tert-butoxy)carbonyl]piperidin-2-yl]acetic acid

• ChemBase ID: 141102
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
• InChIKey: CKAXJDBTNNEENW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-1-[(tert-butoxy)carbonyl]piperidin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-1-(tert-butoxycarbonyl)piperidin-2-yl]acetic acid
• Synonyms: (S)-N-Boc-2-carboxymethyl-piperidine; (S)-1-Boc-piperidin-2-ylacetic acid; (S)-1-Boc-2-piperidineacetic acid; (S)-1-Boc-哌啶-2-基乙酸; (S)-N-Boc-2-羧甲基-哌啶; (S)-1-Boc-2-哌啶乙酸

Database IDs

• CAS Number: 159898-10-9
• MDL Number: MFCD06656439
• PubChem SID: 162235337
• PubChem CID: 1514276

CALCULATED PROPERTIES

• Acid pKa: 4.5682116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73669475
• LogD (pH = 7.4): -1.0375873
• Log P: 1.7154438
• Molar Refractivity: 62.2847 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -12.0±2°, c = 1.5 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C12H21NO4

DETAILS

Sigma Aldrich - 669725

Packaging
1 g in poly tube
250 mg in poly bottle