(2S,4R)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 52608
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: [C@H]1(C[C@H](CN1C(=O)OC(C)(C)C)N)C(=O)O
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5,11H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
• InChIKey: WDWRIVZIPSHUOR-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2R,4R)-4-Amino-1-(tert-butoxycarbonyl)-pyrrolidine-2-carboxylic acid; (2S,4R)-1-Boc-4-aminopyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 132622-98-1; 132622-69-6
• MDL Number: MFCD08704542
• PubChem SID: 162057371
• PubChem CID: 14842625

CALCULATED PROPERTIES

• Acid pKa: 3.6578012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3361487
• LogD (pH = 7.4): -2.3353326
• Log P: -2.3328388
• Molar Refractivity: 56.0348 cm^3
• Polarizability: 22.460443 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%