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

• ChemBase ID: 16220
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1C(CN(C1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: HRMRQBJUFWFQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid; Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester; 1-Boc-pyrrolidine-3-carboxylic acid; N-Boc-pyrrolidine-3-carboxylic acid; N-Boc-Pyrrolidine-3-carboxylic acid; Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester; 1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid; 1-(tert-Butoxycarbonyl)-3-carboxypyrrolidine; Pyrrolidine-3-carboxylic acid, N-BOC protected; 1-叔丁氧羰基吡咯烷-3-甲酸; 1-BOC-吡咯烷-3-甲酸

Database IDs

• CAS Number: 59378-75-5
• MDL Number: MFCD02179181
• PubChem SID: 160979527
• PubChem CID: 2760529

CALCULATED PROPERTIES

• Acid pKa: 4.3894844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26652992
• LogD (pH = 7.4): -2.0213225
• Log P: 0.874764
• Molar Refractivity: 53.3154 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-137°C; 133-138 °C; 133-138°C; 134 - 136°C
• Hydrophobicity(logP): 1.487

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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; 41-50/53
• Safety Statements: 26-37; 26-39-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318-H400
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H17NO4

DETAILS

Sigma Aldrich - 706590

Packaging
1 g in glass bottle