rel-(3R,4S)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 808939
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: N1(C[C@H]([C@@H](C1)N)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)N)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-4-6(8(13)14)7(11)5-12/h6-7H,4-5,11H2,1-3H3,(H,13,14)/t6-,7-/m1/s1
• InChIKey: OSQJCAMJAGJCSX-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,4S)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: rel-(3R,4S)-4-amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: TRANS-4-AMINO-1-BOC-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 369623-85-8

CALCULATED PROPERTIES

• Acid pKa: 3.760737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4199488
• LogD (pH = 7.4): -2.4167004
• Log P: -2.4148939
• Molar Refractivity: 56.1804 cm^3
• Polarizability: 22.460443 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%