tert-butyl (3R,4R)-3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 36157
• Molecular Formular: C17H30N2O3
• Molecular Mass: 310.4317
• Monoisotopic Mass: 310.22564283
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NCCC1=CCCCC1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCC1=CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O3/c1-17(2,3)22-16(21)19-11-14(15(20)12-19)18-10-9-13-7-5-4-6-8-13/h7,14-15,18,20H,4-6,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: VQBUQKSCYXURSG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3R,4R)-3-[(2-cyclohex-1-en-1-ylethyl)-amino]-4-hydroxypyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12027508
• PubChem SID: 160999464
• PubChem CID: 25219894

CALCULATED PROPERTIES

• Acid pKa: 14.168716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0552312
• LogD (pH = 7.4): 0.26008138
• Log P: 2.059137
• Molar Refractivity: 87.3496 cm^3
• Polarizability: 34.39081 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false