2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid

C23H30FNO4 — CID 71135984

IUPAC2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid
SMILESCC1(C(=O)N2CCC3(CC2)CC(CCCOc2ccc(C(=O)O)c(F)c2)C3)CC1
InChIInChI=1S/C23H30FNO4/c1-22(6-7-22)21(28)25-10-8-23(9-11-25)14-16(15-23)3-2-12-29-17-4-5-18(20(26)27)19(24)13-17/h4-5,13,16H,2-3,6-12,14-15H2,1H3,(H,26,27)
InChIKeyUNAGPMNYSSHFAK-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.50
Rot. Bonds7

About 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid

2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid (PubChem CID 71135984) has the molecular formula C23H30FNO4 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid
PubChem CID71135984
Molecular FormulaC23H30FNO4
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid
SMILESCC1(C(=O)N2CCC3(CC2)CC(CCCOc2ccc(C(=O)O)c(F)c2)C3)CC1
InChIInChI=1S/C23H30FNO4/c1-22(6-7-22)21(28)25-10-8-23(9-11-25)14-16(15-23)3-2-12-29-17-4-5-18(20(26)27)19(24)13-17/h4-5,13,16H,2-3,6-12,14-15H2,1H3,(H,26,27)
InChIKeyUNAGPMNYSSHFAK-UHFFFAOYSA-N
XLogP4.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid (CID 71135984) is 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid is CC1(C(=O)N2CCC3(CC2)CC(CCCOc2ccc(C(=O)O)c(F)c2)C3)CC1.
What is the InChIKey of 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid?
The InChIKey is UNAGPMNYSSHFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4/c1-22(6-7-22)21(28)25-10-8-23(9-11-25)14-16(15-23)3-2-12-29-17-4-5-18(20(26)27)19(24)13-17/h4-5,13,16H,2-3,6-12,14-15H2,1H3,(H,26,27).
What are the key properties of 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid?
2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid has a molecular weight of 403.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid is sourced from PubChem (CID 71135984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).