(1R,6S)-6-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 38459
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C1C=CC[C@H]([C@H]1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CC=CC[C@H]1C(=O)O
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
• InChIKey: FEPYBSDCOQXJAI-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-6-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,6S)-6-[(tert-butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
• Synonyms: Boc-(1R,2S)-(-)-2-aminocyclohex-4-ene-carboxylic acid

Database IDs

• MDL Number: MFCD09750522
• PubChem SID: 161001766
• PubChem CID: 12184187

CALCULATED PROPERTIES

• Acid pKa: 4.4683785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61378443
• LogD (pH = 7.4): -1.1517342
• Log P: 1.6826394
• Molar Refractivity: 63.0085 cm^3
• Polarizability: 24.33375 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false