2-[(3S)-3-(methoxycarbonyl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 797193
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C(C(=O)O)N1C[C@H](CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1CCN(C1)CC(=O)O
• InChI: InChI=1S/C8H13NO4/c1-13-8(12)6-2-3-9(4-6)5-7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: UBOXHZAFNUHWPR-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-(methoxycarbonyl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-(methoxycarbonyl)pyrrolidin-1-yl]acetic acid
• Synonyms: (S)-2-(3-(Methoxycarbonyl)pyrrolidin-1-yl)acetic acid

Database IDs

• CAS Number: 1292324-46-9

CALCULATED PROPERTIES

• Acid pKa: 1.3896922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1314824
• LogD (pH = 7.4): -3.1346712
• Log P: -3.1315148
• Molar Refractivity: 44.4687 cm^3
• Polarizability: 17.655123 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%