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

• ChemBase ID: 297959
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc2ccccc2c1
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc2c(c1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-13-15(12-18(22)19(23)24)10-14-8-9-16-6-4-5-7-17(16)11-14/h4-9,11,15,18H,10,12-13H2,1-3H3,(H,23,24)/t15-,18+/m1/s1
• InChIKey: MXRLDJPRHLSJSL-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid
• Synonyms: trans-N-Boc-4-(2-naphthylmethyl)-L-proline; 反式-N-Boc-4-(2-萘基甲基)-L-脯氨酸

Database IDs

• MDL Number: MFCD16658816
• PubChem SID: 180683490
• PubChem CID: 2762014

CALCULATED PROPERTIES

• Acid pKa: 4.0899763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6955616
• LogD (pH = 7.4): 1.0136609
• Log P: 4.118874
• Molar Refractivity: 98.6772 cm^3
• Polarizability: 39.765354 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%