(2S,4R)-1-[(tert-butoxy)carbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 290285
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: O=C([C@H]1N(C(=O)OC(C)(C)C)C[C@H](OCc2ccc3ccccc3c2)C1)O
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)OCc1ccc2c(c1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-12-17(11-18(22)19(23)24)26-13-14-8-9-15-6-4-5-7-16(15)10-14/h4-10,17-18H,11-13H2,1-3H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: HSXQVIMNRUSVMG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(tert-Butoxycarbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 630425-40-0
• PubChem SID: 180675816
• PubChem CID: 2756013

CALCULATED PROPERTIES

• Acid pKa: 3.965562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8528584
• LogD (pH = 7.4): 0.21694201
• Log P: 3.3954303
• Molar Refractivity: 100.1913 cm^3
• Polarizability: 40.45393 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%