3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H21FN2O3 — CID 45189006

IUPAC3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)OCCNC(=O)C1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C16H21FN2O3/c1-11(2)21-8-7-18-16(20)15-10-14(19-22-15)9-12-3-5-13(17)6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)
InChIKeyXQFRCYHJYITGLR-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.05
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45189006) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45189006
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)OCCNC(=O)C1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C16H21FN2O3/c1-11(2)21-8-7-18-16(20)15-10-14(19-22-15)9-12-3-5-13(17)6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)
InChIKeyXQFRCYHJYITGLR-UHFFFAOYSA-N
XLogP2.05
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45189006) is 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)OCCNC(=O)C1CC(Cc2ccc(F)cc2)=NO1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XQFRCYHJYITGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(2)21-8-7-18-16(20)15-10-14(19-22-15)9-12-3-5-13(17)6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,18,20).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(2-propan-2-yloxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45189006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).