3-amino-3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}propanoic acid

• ChemBase ID: 811764
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C(=O)(CC(C1CN(CC1)C(=O)OC(C)(C)C)N)O
• Canonical SMILES: OC(=O)CC(C1CCN(C1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-5-4-8(7-14)9(13)6-10(15)16/h8-9H,4-7,13H2,1-3H3,(H,15,16)
• InChIKey: XGBOLJCEVBEQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-amino-3-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]propanoic acid
• Synonyms: 3-AMINO-3-[1-(TERT-BUTOXYCARBONYL)PYRROLIDIN-3-YL]PROPANOIC ACID

Database IDs

• CAS Number: 889949-27-3

CALCULATED PROPERTIES

• Acid pKa: 3.3734071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1314049
• LogD (pH = 7.4): -2.1294868
• Log P: -2.1290927
• Molar Refractivity: 65.6427 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%