4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid

C17H20FN5O4 — CID 68551625

About 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid

4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 68551625) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 68551625
• Molecular Formula: C17H20FN5O4
• Molecular Weight: 377.38 g/mol
• Exact Mass: 377.15
• IUPAC Name: 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
• SMILES: Cc1cc(NC(=O)Nc2cccc(CN3CCN(C(=O)O)CC3)c2F)no1
• InChI: InChI=1S/C17H20FN5O4/c1-11-9-14(21-27-11)20-16(24)19-13-4-2-3-12(15(13)18)10-22-5-7-23(8-6-22)17(25)26/h2-4,9H,5-8,10H2,1H3,(H,25,26)(H2,19,20,21,24)
• InChIKey: TVGHAEJUVLUKTA-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 110.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.38
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid (CID 68551625) is 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid is Cc1cc(NC(=O)Nc2cccc(CN3CCN(C(=O)O)CC3)c2F)no1.

What is the InChIKey of 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?

The InChIKey is TVGHAEJUVLUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4/c1-11-9-14(21-27-11)20-16(24)19-13-4-2-3-12(15(13)18)10-22-5-7-23(8-6-22)17(25)26/h2-4,9H,5-8,10H2,1H3,(H,25,26)(H2,19,20,21,24).

What are the key properties of 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?

4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68551625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).