methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate

C15H17FN2O4 — CID 45169386

IUPACmethyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)C1CC(Cc2cccc(F)c2)=NO1
InChIInChI=1S/C15H17FN2O4/c1-18(9-14(19)21-2)15(20)13-8-12(17-22-13)7-10-4-3-5-11(16)6-10/h3-6,13H,7-9H2,1-2H3
InChIKeyYRXXKCLRDUCBIR-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate

methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate (PubChem CID 45169386) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate
PubChem CID45169386
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Namemethyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)C1CC(Cc2cccc(F)c2)=NO1
InChIInChI=1S/C15H17FN2O4/c1-18(9-14(19)21-2)15(20)13-8-12(17-22-13)7-10-4-3-5-11(16)6-10/h3-6,13H,7-9H2,1-2H3
InChIKeyYRXXKCLRDUCBIR-UHFFFAOYSA-N
XLogP1.14
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate (CID 45169386) is methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)C1CC(Cc2cccc(F)c2)=NO1.
What is the InChIKey of methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate?
The InChIKey is YRXXKCLRDUCBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-18(9-14(19)21-2)15(20)13-8-12(17-22-13)7-10-4-3-5-11(16)6-10/h3-6,13H,7-9H2,1-2H3.
What are the key properties of methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate?
methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate has a molecular weight of 308.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]acetate is sourced from PubChem (CID 45169386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).