Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane

C₂₇H₄₁N₃O₄ — CID 171549687

About Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane

Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane (PubChem CID 171549687) has the molecular formula C₂₇H₄₁N₃O₄ and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
• PubChem CID: 171549687
• Molecular Formula: C₂₇H₄₁N₃O₄
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.31
• IUPAC Name: tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
• SMILES: CC.CC.Cc1nc(C2CC2)c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H29N3O4.2C2H6/c1-14(13-24-22(27)30-23(3,4)5)16-6-8-17(9-7-16)19-12-20(26(28)29)15(2)25-21(19)18-10-11-18;2*1-2/h6-9,12,14,18H,10-11,13H2,1-5H3,(H,24,27);2*1-2H3
• InChIKey: FIUGMYMSUFICBB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	7.52
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 Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?

The IUPAC name of Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane (CID 171549687) is tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane.

What is the SMILES notation for Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?

The canonical SMILES for Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane is CC.CC.Cc1nc(C2CC2)c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cc2)cc1[N+](=O)[O-].

What is the InChIKey of Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?

The InChIKey is FIUGMYMSUFICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.2C2H6/c1-14(13-24-22(27)30-23(3,4)5)16-6-8-17(9-7-16)19-12-20(26(28)29)15(2)25-21(19)18-10-11-18;2*1-2/h6-9,12,14,18H,10-11,13H2,1-5H3,(H,24,27);2*1-2H3.

What are the key properties of Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?

Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane has a molecular weight of 471.64 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane is sourced from PubChem (CID 171549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171549687 — identifiers, structure, computed properties (public domain)

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