ethyl (3R,4R,5S)-5-[bis(prop-2-en-1-yl)amino]-4-(N-tert-butylacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride

• ChemBase ID: 291244
• Molecular Formular: C26H45ClN2O4
• Molecular Mass: 485.0995
• Monoisotopic Mass: 484.30678561
• SMILES: CCC(O[C@@H]1C=C(C(=O)OCC)C[C@H](N(CC=C)CC=C)[C@H]1N(C(C)(C)C)C(=O)C)CC.Cl
• Canonical SMILES: C=CCN([C@H]1CC(=C[C@H]([C@@H]1N(C(C)(C)C)C(=O)C)OC(CC)CC)C(=O)OCC)CC=C.Cl
• InChI: InChI=1S/C26H44N2O4.ClH/c1-10-15-27(16-11-2)22-17-20(25(30)31-14-5)18-23(32-21(12-3)13-4)24(22)28(19(6)29)26(7,8)9;/h10-11,18,21-24H,1-2,12-17H2,3-9H3;1H/t22-,23+,24+;/m0./s1
• InChIKey: PUBKCMTVXFIUCX-BAUONJEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R,4R,5S)-5-[bis(prop-2-en-1-yl)amino]-4-(N-tert-butylacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (3R,4R,5S)-5-[bis(prop-2-en-1-yl)amino]-4-(N-tert-butylacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride
• Synonyms: (3R,4R,5S)-Ethyl 4-(N-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate hydrochloride

Database IDs

• CAS Number: 651324-08-2
• MDL Number: MFCD09032929
• PubChem SID: 180676775
• PubChem CID: 45358293

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6390445
• LogD (pH = 7.4): 4.310755
• Log P: 4.7183623
• Molar Refractivity: 131.3004 cm^3
• Polarizability: 51.35492 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%