ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate

C18H19F2N3O5 — CID 24790335

IUPACethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1
InChIInChI=1S/C18H19F2N3O5/c1-2-26-18(25)23-7-5-22(6-8-23)17(24)15-10-13(28-21-15)11-27-16-4-3-12(19)9-14(16)20/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyZBJQUVXXJPMSFT-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 24790335) has the molecular formula C18H19F2N3O5 and a molecular weight of 395.36 g/mol. Its IUPAC name is ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID24790335
Molecular FormulaC18H19F2N3O5
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Nameethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1
InChIInChI=1S/C18H19F2N3O5/c1-2-26-18(25)23-7-5-22(6-8-23)17(24)15-10-13(28-21-15)11-27-16-4-3-12(19)9-14(16)20/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyZBJQUVXXJPMSFT-UHFFFAOYSA-N
XLogP2.45
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate (CID 24790335) is ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1.
What is the InChIKey of ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is ZBJQUVXXJPMSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5/c1-2-26-18(25)23-7-5-22(6-8-23)17(24)15-10-13(28-21-15)11-27-16-4-3-12(19)9-14(16)20/h3-4,9-10H,2,5-8,11H2,1H3.
What are the key properties of ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24790335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).