[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate

C19H26Cl3N3O4 — CID 51729866

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate (PubChem CID 51729866) has the molecular formula C19H26Cl3N3O4 and a molecular weight of 466.79 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate
• PubChem CID: 51729866
• Molecular Formula: C19H26Cl3N3O4
• Molecular Weight: 466.79 g/mol
• Exact Mass: 465.10
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H26Cl3N3O4/c1-11(2)15-9-4-12(3)10-16(15)29-18(26)24-17(19(20,21)22)23-13-5-7-14(8-6-13)25(27)28/h5-8,11-12,15-17,23H,4,9-10H2,1-3H3,(H,24,26)/t12-,15+,16-,17+/m1/s1
• InChIKey: HXLDLGPOKADBKW-ZFVVBOAOSA-N
• XLogP: 5.89
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.79
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate (CID 51729866) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate?

The InChIKey is HXLDLGPOKADBKW-ZFVVBOAOSA-N. The full InChI is InChI=1S/C19H26Cl3N3O4/c1-11(2)15-9-4-12(3)10-16(15)29-18(26)24-17(19(20,21)22)23-13-5-7-14(8-6-13)25(27)28/h5-8,11-12,15-17,23H,4,9-10H2,1-3H3,(H,24,26)/t12-,15+,16-,17+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate has a molecular weight of 466.79 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 51729866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).