benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate

C34H37F3N2O9S — CID 101337998

About benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate

benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate (PubChem CID 101337998) has the molecular formula C34H37F3N2O9S and a molecular weight of 706.74 g/mol. Its IUPAC name is benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate.

Molecular Properties

• Compound Name: benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate
• PubChem CID: 101337998
• Molecular Formula: C34H37F3N2O9S
• Molecular Weight: 706.74 g/mol
• Exact Mass: 706.22
• IUPAC Name: benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate
• SMILES: C[C@H]1CC[C@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)N(CC(C(=O)OCc2ccccc2)C(F)(F)F)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C34H37F3N2O9S/c1-23-14-19-28(33(2,3)25-12-8-5-9-13-25)30(20-23)47-32(41)38(48-49(44,45)27-17-15-26(16-18-27)39(42)43)21-29(34(35,36)37)31(40)46-22-24-10-6-4-7-11-24/h4-13,15-18,23,28-30H,14,19-22H2,1-3H3/t23-,28-,29?,30-/m0/s1
• InChIKey: ISZRRSDWTZGTKK-CQOKWCHTSA-N
• XLogP: 7.36
• TPSA: 142.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate?

The IUPAC name of benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate (CID 101337998) is benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate.

What is the SMILES notation for benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate?

The canonical SMILES for benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate is C[C@H]1CC[C@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)N(CC(C(=O)OCc2ccccc2)C(F)(F)F)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate?

The InChIKey is ISZRRSDWTZGTKK-CQOKWCHTSA-N. The full InChI is InChI=1S/C34H37F3N2O9S/c1-23-14-19-28(33(2,3)25-12-8-5-9-13-25)30(20-23)47-32(41)38(48-49(44,45)27-17-15-26(16-18-27)39(42)43)21-29(34(35,36)37)31(40)46-22-24-10-6-4-7-11-24/h4-13,15-18,23,28-30H,14,19-22H2,1-3H3/t23-,28-,29?,30-/m0/s1.

What are the key properties of benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate?

benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate has a molecular weight of 706.74 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3,3,3-trifluoro-2-[[[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-(4-nitrophenyl)sulfonyloxyamino]methyl]propanoate is sourced from PubChem (CID 101337998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).