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

• ChemBase ID: 288833
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: O=C([C@H]1CN(C(=O)OC(C)(C)C)CC1)O
• Canonical SMILES: OC(=O)[C@@H]1CCN(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)/t7-/m1/s1
• InChIKey: HRMRQBJUFWFQLX-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (R)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid; (R)-(-)-1-Boc-pyrrolidine-3-carboxylic acid; N-Boc-D-beta-proline

Database IDs

• CAS Number: 72925-16-7
• MDL Number: MFCD03094727
• PubChem SID: 180674364
• PubChem CID: 1512491

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

• Optical Rotation: -15 (c=0.8 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%