(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21185
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: C1[C@@H](CN([C@@H]1C(=O)O)C(=O)OC(C)(C)C)Oc1cccc2c1CCCC2
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cccc2c1CCCC2)OC(C)(C)C
• InChI: InChI=1S/C20H27NO5/c1-20(2,3)26-19(24)21-12-14(11-16(21)18(22)23)25-17-10-6-8-13-7-4-5-9-15(13)17/h6,8,10,14,16H,4-5,7,9,11-12H2,1-3H3,(H,22,23)/t14-,16-/m0/s1
• InChIKey: COSSSEBWMPBNFU-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(5,6,7,8-tetrahy dro-1-naphthalenyloxy)-2-pyrrolidinecarboxylic aci

Database IDs

• MDL Number: MFCD08687142
• PubChem SID: 160984492
• PubChem CID: 26192555

CALCULATED PROPERTIES

• Acid pKa: 3.8613327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1817746
• LogD (pH = 7.4): 0.5916211
• Log P: 3.82476
• Molar Refractivity: 96.1194 cm^3
• Polarizability: 37.623253 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false