[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

C₁₉H₂₇N₃O₅ — CID 7257307

About [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257307) has the molecular formula C₁₉H₂₇N₃O₅ and a molecular weight of 377.44 g/mol. Its IUPAC name is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
• PubChem CID: 7257307
• Molecular Formula: C₁₉H₂₇N₃O₅
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.20
• IUPAC Name: [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
• SMILES: C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C19H27N3O5/c1-12-7-6-8-13(2)21(12)18(23)14(3)27-19(24)15-9-10-16(20(4)5)17(11-15)22(25)26/h9-14H,6-8H2,1-5H3/t12-,13+,14-/m1/s1
• InChIKey: XYLJEWUWOVCSOL-HZSPNIEDSA-N
• XLogP: 3.00
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

The IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 7257307) is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

What is the SMILES notation for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

The canonical SMILES for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

The InChIKey is XYLJEWUWOVCSOL-HZSPNIEDSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-12-7-6-8-13(2)21(12)18(23)14(3)27-19(24)15-9-10-16(20(4)5)17(11-15)22(25)26/h9-14H,6-8H2,1-5H3/t12-,13+,14-/m1/s1.

What are the key properties of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 377.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7257307 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.