tert-butyl (3S)-3-(methanesulfonyloxy)pyrrolidine-1-carboxylate

• ChemBase ID: 85822
• Molecular Formular: C10H19NO5S
• Molecular Mass: 265.32656
• Monoisotopic Mass: 265.09839371
• SMILES: O([C@@H]1CN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C
• Canonical SMILES: O=C(N1CC[C@@H](C1)OS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C10H19NO5S/c1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: KWQRKOSMSFLBTJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(methanesulfonyloxy)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(methanesulfonyloxy)pyrrolidine-1-carboxylate
• Synonyms: (R)-3-(Methylsulphonyloxy)pyrrolidine, N-BOC protected

Database IDs

• CAS Number: 141699-57-2
• MDL Number: MFCD06809586
• PubChem SID: 162072938
• PubChem CID: 11032777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28457865
• LogD (pH = 7.4): 0.28457865
• Log P: 0.28457865
• Molar Refractivity: 61.2999 cm^3
• Polarizability: 25.331835 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true