Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane

C₂₃H₄₀N₂O₉ — CID 145325726

About Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane

Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane (PubChem CID 145325726) has the molecular formula C₂₃H₄₀N₂O₉ and a molecular weight of 488.58 g/mol. Its IUPAC name is methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane.

Molecular Properties

• Compound Name: Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
• PubChem CID: 145325726
• Molecular Formula: C₂₃H₄₀N₂O₉
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.27
• IUPAC Name: methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
• SMILES: C.CCC.CO.COC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC2CO)cc1OC
• InChI: InChI=1S/C18H24N2O8.C3H8.CH4O.CH4/c1-26-15-9-13(18(23)19-7-3-5-12(19)11-21)14(20(24)25)10-16(15)28-8-4-6-17(22)27-2;1-3-2;1-2;/h9-10,12,21H,3-8,11H2,1-2H3;3H2,1-2H3;2H,1H3;1H4
• InChIKey: GZGZFJXHBXTDOG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?

The IUPAC name of Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane (CID 145325726) is methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane.

What is the SMILES notation for Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?

The canonical SMILES for Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane is C.CCC.CO.COC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC2CO)cc1OC.

What is the InChIKey of Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?

The InChIKey is GZGZFJXHBXTDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8.C3H8.CH4O.CH4/c1-26-15-9-13(18(23)19-7-3-5-12(19)11-21)14(20(24)25)10-16(15)28-8-4-6-17(22)27-2;1-3-2;1-2;/h9-10,12,21H,3-8,11H2,1-2H3;3H2,1-2H3;2H,1H3;1H4.

What are the key properties of Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?

Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane has a molecular weight of 488.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane is sourced from PubChem (CID 145325726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145325726 — identifiers, structure, computed properties (public domain)

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