(3S,4S)-1-(2-ethoxyethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 37525
• Molecular Formular: C10H16F3NO3
• Molecular Mass: 255.2341496
• Monoisotopic Mass: 255.10822804
• SMILES: C1[C@H]([C@@H](CN1CCOCC)C(=O)O)C(F)(F)F
• Canonical SMILES: CCOCCN1C[C@H]([C@@H](C1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H16F3NO3/c1-2-17-4-3-14-5-7(9(15)16)8(6-14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1
• InChIKey: VWKJBJKCLHPFLX-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-ethoxyethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-ethoxyethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4S)-1-(2-Ethoxyethyl)-4-(trifluoromethyl)-pyrrolidine-3-carboxylic acid; rac-(3S,4S)-1-(2-ethoxyethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1186655-16-2
• MDL Number: MFCD12028193
• PubChem SID: 161000832
• PubChem CID: 25220560

CALCULATED PROPERTIES

• Acid pKa: 3.4195752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0769331
• LogD (pH = 7.4): -2.0990326
• Log P: -2.0756662
• Molar Refractivity: 54.6596 cm^3
• Polarizability: 20.710548 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false