1-tert-butyl 2-methyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 69090
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1([C@@H](CCC1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: WVDGSSCWFMSRHN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-1-tert-Butyl 2-methyl pyrrolidine-1,2-dicarboxylate; Boc-L-Pro-OMe

Database IDs

• CAS Number: 59936-29-7
• MDL Number: MFCD01075092
• PubChem SID: 162034819
• PubChem CID: 1277666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3319457
• LogD (pH = 7.4): 1.3319457
• Log P: 1.3319457
• Molar Refractivity: 57.8285 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%