1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone

C18H26FNO4 — CID 126490335

IUPAC1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
SMILESCOC(O)C(=O)N1CCC(COc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C18H26FNO4/c1-18(2,3)14-9-13(19)5-6-15(14)24-11-12-7-8-20(10-12)16(21)17(22)23-4/h5-6,9,12,17,22H,7-8,10-11H2,1-4H3
InChIKeyUEKZPSAJAPSOBX-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.32
Rot. Bonds5

About 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone

1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone (PubChem CID 126490335) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
PubChem CID126490335
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Name1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
SMILESCOC(O)C(=O)N1CCC(COc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C18H26FNO4/c1-18(2,3)14-9-13(19)5-6-15(14)24-11-12-7-8-20(10-12)16(21)17(22)23-4/h5-6,9,12,17,22H,7-8,10-11H2,1-4H3
InChIKeyUEKZPSAJAPSOBX-UHFFFAOYSA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
CID 126490745
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 126490330
3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 130297218
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
CID 59577070
[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 130372590
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetamide
CID 70878278
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-N-methoxy-2-oxoacetamide
CID 59577125
3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
CID 143793227

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone?
The IUPAC name of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone (CID 126490335) is 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone.
What is the SMILES notation for 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone?
The canonical SMILES for 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone is COC(O)C(=O)N1CCC(COc2ccc(F)cc2C(C)(C)C)C1.
What is the InChIKey of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone?
The InChIKey is UEKZPSAJAPSOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO4/c1-18(2,3)14-9-13(19)5-6-15(14)24-11-12-7-8-20(10-12)16(21)17(22)23-4/h5-6,9,12,17,22H,7-8,10-11H2,1-4H3.
What are the key properties of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone?
1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone has a molecular weight of 339.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone is sourced from PubChem (CID 126490335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).