(2S)-1-[(tert-butoxy)carbonyl]-4-oxopiperidine-2-carboxylic acid

• ChemBase ID: 52575
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C1CN([C@@H](CC1=O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1
• InChIKey: GPBCBXYUAJQMQM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4-oxopiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid; (2S)-1-Boc-4-oxopipecolic acid; (S)-1-Boc-4-oxopiperidine-2-carboxylic acid; (S)-1-(tert-Butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid; (S)-1-Boc-4-oxopipecolic acid; (S)-(-)-1-Boc-4-oxopiperidine-2-carboxylic acid; (2S)-4-Oxopiperidine-2-carboxylic acid, N-BOC protected; (2S)-1-(tert-Butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid; (2S)-1-Boc-4-氧代哌可酸; (S)-1-Boc-4-氧代哌啶-2-羧酸

Database IDs

• CAS Number: 198646-60-5
• MDL Number: MFCD01861764; MFCD03094867
• PubChem SID: 162057338; 24884848
• PubChem CID: 10857681

CALCULATED PROPERTIES

• Acid pKa: 3.7757654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96238786
• LogD (pH = 7.4): -2.510127
• Log P: 0.7632175
• Molar Refractivity: 57.9938 cm^3
• Polarizability: 22.90177 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C; 121-125°C; 121-126°C
• Optical Rotation: [α]22/D -18.5°, c = 1 in chloroform; -22 (c=1 in chloroform)

Safety Information

• Storage Warning: Air & Moisture Sensitive; IRRITANT; Irritant/Air Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26; 26-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C11H17NO5

DETAILS

Sigma Aldrich - 676322

Packaging
1 g in glass bottle