tert-butyl (2S)-pyrrolidine-2-carboxylate

• ChemBase ID: 60134
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: [C@H]1(CCCN1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: XJJBXZIKXFOMLP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-pyrrolidine-2-carboxylate
• Synonyms: L-Proline t-butyl ester; L-Proline tert-butyl ester; (2S)-2-(tert-Butoxycarbonyl)pyrrolidine; tert-Butyl (2S)-pyrrolidine-2-carboxylate; tert-Butyl L-prolinate; L-PROLINE-t-BUTYL ESTER

Database IDs

• CAS Number: 2812-46-6
• EC Number: 220-558-0
• MDL Number: MFCD00037879
• PubChem SID: 162025875; 24898875
• PubChem CID: 6453108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8331076
• LogD (pH = 7.4): 0.77478147
• Log P: 1.1027123
• Molar Refractivity: 46.639 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.502

Safety Information

• Storage Condition: 0°C
• Storage Warning: Harmful/Irritant/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02151952

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