3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol

C17H23FN2O4 — CID 111457115

IUPAC3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCCOC1CC(O)C12CCN(Cc1c(F)cccc1[N+](=O)[O-])CC2
InChIInChI=1S/C17H23FN2O4/c1-2-24-16-10-15(21)17(16)6-8-19(9-7-17)11-12-13(18)4-3-5-14(12)20(22)23/h3-5,15-16,21H,2,6-11H2,1H3
InChIKeySVCDPZVJQUHKSX-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.49
Rot. Bonds5

About 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol

3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 111457115) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID111457115
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCCOC1CC(O)C12CCN(Cc1c(F)cccc1[N+](=O)[O-])CC2
InChIInChI=1S/C17H23FN2O4/c1-2-24-16-10-15(21)17(16)6-8-19(9-7-17)11-12-13(18)4-3-5-14(12)20(22)23/h3-5,15-16,21H,2,6-11H2,1H3
InChIKeySVCDPZVJQUHKSX-UHFFFAOYSA-N
XLogP2.49
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol (CID 111457115) is 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol is CCOC1CC(O)C12CCN(Cc1c(F)cccc1[N+](=O)[O-])CC2.
What is the InChIKey of 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is SVCDPZVJQUHKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-2-24-16-10-15(21)17(16)6-8-19(9-7-17)11-12-13(18)4-3-5-14(12)20(22)23/h3-5,15-16,21H,2,6-11H2,1H3.
What are the key properties of 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 338.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 111457115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).