methyl (2S,3R)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoate

• ChemBase ID: 120316
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)N1CCCC1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCCC1)C
• InChI: InChI=1S/C12H22N2O3/c1-4-9(2)10(11(15)17-3)13-12(16)14-7-5-6-8-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1
• InChIKey: HYPMZNNOHDVJTD-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoate
• IUPAC Traditional name: methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
• Synonyms: (2S,3R)-methyl 3-methyl-2-(pyrrolidine-1-carboxamido)pentanoate

Database IDs

• PubChem SID: 162214669
• PubChem CID: 940765

CALCULATED PROPERTIES

• Acid pKa: 14.951435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2376972
• LogD (pH = 7.4): 1.2376972
• Log P: 1.2376972
• Molar Refractivity: 64.3179 cm^3
• Polarizability: 25.249878 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds