2-[(2S)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidin-2-yl]acetic acid

• ChemBase ID: 141018
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: CC(C)(C)OC(=O)N1[C@@H](CCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-7(6-9(14)15)4-5-8(12)13/h7H,4-6H2,1-3H3,(H,14,15)/t7-/m0/s1
• InChIKey: LMTQIXKUDSMJCP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-1-(tert-butoxycarbonyl)-5-oxopyrrolidin-2-yl]acetic acid
• Synonyms: (S)-(1-Boc-5-oxo-pyrrolidin-2-yl)acetic acid; Boc-β-Homopyr-OH; (S)-(1-叔丁氧羰基-5-氧代-吡咯烷-2-基)乙酸

Database IDs

• CAS Number: 948594-96-5
• MDL Number: MFCD09265053
• PubChem SID: 162235254; 24885080
• PubChem CID: 16218235

CALCULATED PROPERTIES

• Acid pKa: 4.2392077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42463842
• LogD (pH = 7.4): -2.1493866
• Log P: 0.8570129
• Molar Refractivity: 57.7072 cm^3
• Polarizability: 22.90177 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -73.0±2.0°, c = 0.5 in methylene chloride

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%
• Empirical Formula (Hill Notation): C11H17NO5

DETAILS

Sigma Aldrich - 670618

Packaging
1 g in poly bottle
250 mg in poly bottle