[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate

C23H34N2O4 — CID 129231029

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate (PubChem CID 129231029) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate.

Molecular Properties

• Compound Name: [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate
• PubChem CID: 129231029
• Molecular Formula: C23H34N2O4
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.25
• IUPAC Name: [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate
• SMILES: CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@H](Nc1ccccc1[N+](=O)[O-])C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-15(2)18-13-12-16(3)14-21(18)29-23(26)22(17-8-4-5-9-17)24-19-10-6-7-11-20(19)25(27)28/h6-7,10-11,15-18,21-22,24H,4-5,8-9,12-14H2,1-3H3/t16-,18?,21-,22-/m1/s1
• InChIKey: KQFNGIWECLYBCL-DZHRBFKESA-N
• XLogP: 5.57
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate?

The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate (CID 129231029) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate.

What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate?

The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@H](Nc1ccccc1[N+](=O)[O-])C1CCCC1.

What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate?

The InChIKey is KQFNGIWECLYBCL-DZHRBFKESA-N. The full InChI is InChI=1S/C23H34N2O4/c1-15(2)18-13-12-16(3)14-21(18)29-23(26)22(17-8-4-5-9-17)24-19-10-6-7-11-20(19)25(27)28/h6-7,10-11,15-18,21-22,24H,4-5,8-9,12-14H2,1-3H3/t16-,18?,21-,22-/m1/s1.

What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate?

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate has a molecular weight of 402.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate is sourced from PubChem (CID 129231029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).