[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate

C31H34ClNO4 — CID 102062883

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate (PubChem CID 102062883) has the molecular formula C31H34ClNO4 and a molecular weight of 520.07 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate
• PubChem CID: 102062883
• Molecular Formula: C31H34ClNO4
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.22
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate
• SMILES: C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H](Cc2ccccc2)c2ccc([N+](=O)[O-])cc2Cl)C1
• InChI: InChI=1S/C31H34ClNO4/c1-21-14-17-27(31(2,3)23-12-8-5-9-13-23)29(18-21)37-30(34)26(19-22-10-6-4-7-11-22)25-16-15-24(33(35)36)20-28(25)32/h4-13,15-16,20-21,26-27,29H,14,17-19H2,1-3H3/t21-,26+,27-,29-/m1/s1
• InChIKey: DYMSRVHSVGHKQN-VVBXPOOASA-N
• XLogP: 7.90
• TPSA: 69.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate (CID 102062883) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H](Cc2ccccc2)c2ccc([N+](=O)[O-])cc2Cl)C1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate?

The InChIKey is DYMSRVHSVGHKQN-VVBXPOOASA-N. The full InChI is InChI=1S/C31H34ClNO4/c1-21-14-17-27(31(2,3)23-12-8-5-9-13-23)29(18-21)37-30(34)26(19-22-10-6-4-7-11-22)25-16-15-24(33(35)36)20-28(25)32/h4-13,15-16,20-21,26-27,29H,14,17-19H2,1-3H3/t21-,26+,27-,29-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate has a molecular weight of 520.07 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate is sourced from PubChem (CID 102062883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).