methyl (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase ID: 309254
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC[C@@H](C1)N(C)C
• InChI: InChI=1S/C8H16N2O2/c1-10(2)6-4-7(9-5-6)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7+/m1/s1
• InChIKey: QJZKXMHMKDYEDH-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-(dimethylamino)-L-prolinate

Database IDs

• CAS Number: 1163706-98-6
• MDL Number: MFCD14635446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.138247
• LogD (pH = 7.4): -1.3689787
• Log P: -0.39019844
• Molar Refractivity: 45.8781 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 41.57 Å^2