4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C17H20FN5O4 — CID 69333349

IUPAC4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(Cc2ccc(F)c(NC(=O)Nc3ncco3)c2)CCN1C(=O)O
InChIInChI=1S/C17H20FN5O4/c1-11-9-22(5-6-23(11)17(25)26)10-12-2-3-13(18)14(8-12)20-15(24)21-16-19-4-7-27-16/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,25,26)(H2,19,20,21,24)
InChIKeyUMDNBRNKWRHRIQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.64
Rot. Bonds4

About 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 69333349) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID69333349
Molecular FormulaC17H20FN5O4
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Name4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(Cc2ccc(F)c(NC(=O)Nc3ncco3)c2)CCN1C(=O)O
InChIInChI=1S/C17H20FN5O4/c1-11-9-22(5-6-23(11)17(25)26)10-12-2-3-13(18)14(8-12)20-15(24)21-16-19-4-7-27-16/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,25,26)(H2,19,20,21,24)
InChIKeyUMDNBRNKWRHRIQ-UHFFFAOYSA-N
XLogP2.64
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 69333349) is 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(Cc2ccc(F)c(NC(=O)Nc3ncco3)c2)CCN1C(=O)O.
What is the InChIKey of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is UMDNBRNKWRHRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4/c1-11-9-22(5-6-23(11)17(25)26)10-12-2-3-13(18)14(8-12)20-15(24)21-16-19-4-7-27-16/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,25,26)(H2,19,20,21,24).
What are the key properties of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69333349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).