(3S)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 39477
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1N(C[C@H](CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
• InChIKey: NXILIHONWRXHFA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: Boc-(S)-nipecotic acid; (S)-Boc-Nip-OH; (S)-Boc-nipecotic acid; (S)-1-Boc-piperidine-3-carboxylic acid; (S)-N-Boc-Piperidine-3-carboxylic acid; Boc-Nip-OH; (S)-1-Boc-piperidine-3-carboxylic acid; 1-Boc-L-nipecotic acid; (S)-Boc-哌啶甲酸; Boc-(S)-3-甲酸哌啶; 1-Boc-L-哌啶甲酸

Database IDs

• CAS Number: 88495-54-9
• MDL Number: MFCD02179172
• PubChem SID: 161002784
• PubChem CID: 6951168

CALCULATED PROPERTIES

• Acid pKa: 4.4610844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24382265
• LogD (pH = 7.4): -1.5208466
• Log P: 1.3193327
• Molar Refractivity: 57.9164 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C; 165-169°C
• Optical Rotation: [α]22/D +57°, c = 1 in chloroform; +57 (c=1 in chloroform)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 50
• Safety Statements: 26-37; 61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H400
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H19NO4

DETAILS

Sigma Aldrich - 681229

Packaging
500 mg in glass bottle