tert-butyl (2S)-2-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate

• ChemBase ID: 263402
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1[C@H]([C@@H](N)C)CCC1)OC(C)(C)C
• Canonical SMILES: C[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C11H22N2O2/c1-8(12)9-6-5-7-13(9)10(14)15-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1
• InChIKey: WTRLYNKEEJOIGJ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl (2S)-2-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD13196064
• PubChem SID: 164319312
• PubChem CID: 45792320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8037908
• LogD (pH = 7.4): -0.80122393
• Log P: 1.1754704
• Molar Refractivity: 59.2683 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%