(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 90369
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@@H](C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@@H]1C(=O)O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10-/m0/s1
• InChIKey: RJUJMGVDZCVHQJ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(tert-butoxy)carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-1-(tert-butoxycarbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3R,4R)-1-(tert-Butoxycarbanyl)-4-Isopropylpyrrolidine-3-carboxylic acid; (3R,4R)-4-Isopropylpyrrolidine-3-carboxylic acid, N-BOC protected 97%; (+/-)-trans-4-Isopropylpyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester; (+/-)-trans-4-Isopropylpyrrolidine-3-carboxylic acid, N-BOC protected

Database IDs

• MDL Number: MFCD07995038
• PubChem SID: 162077183
• PubChem CID: 7015612

CALCULATED PROPERTIES

• Acid pKa: 4.574148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9978718
• LogD (pH = 7.4): -0.7767648
• Log P: 1.9713246
• Molar Refractivity: 66.9366 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant