methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate

C17H20FN5O4 — CID 11581630

IUPACmethyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ncco3)c2)CC1
InChIInChI=1S/C17H20FN5O4/c1-26-17(25)23-7-5-22(6-8-23)11-12-2-3-13(18)14(10-12)20-15(24)21-16-19-4-9-27-16/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,24)
InChIKeyORIFMVBUPLSORV-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11581630) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
PubChem CID11581630
Molecular FormulaC17H20FN5O4
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Namemethyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ncco3)c2)CC1
InChIInChI=1S/C17H20FN5O4/c1-26-17(25)23-7-5-22(6-8-23)11-12-2-3-13(18)14(10-12)20-15(24)21-16-19-4-9-27-16/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,24)
InChIKeyORIFMVBUPLSORV-UHFFFAOYSA-N
XLogP2.34
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate (CID 11581630) is methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ncco3)c2)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ORIFMVBUPLSORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4/c1-26-17(25)23-7-5-22(6-8-23)11-12-2-3-13(18)14(10-12)20-15(24)21-16-19-4-9-27-16/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,24).
What are the key properties of methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11581630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).