tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate

• ChemBase ID: 806182
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1C[C@H](CC1)N(C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N([C@@H]1CNCC1)C)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12(4)8-5-6-11-7-8/h8,11H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: XYKYUXYNQDXZTD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate
• Synonyms: (S)-3-(N-BOC-N-METHYLAMINO)PYRROLIDINE

Database IDs

• CAS Number: 169750-01-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5583882
• LogD (pH = 7.4): -2.1272013
• Log P: 0.67411304
• Molar Refractivity: 54.9795 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%