ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate

C17H18F3N3O4 — CID 5113773

IUPACethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cc(C)on1)C(F)(F)F
InChIInChI=1S/C17H18F3N3O4/c1-3-26-15(25)16(17(18,19)20,21-13-9-11(2)27-23-13)22-14(24)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyZKKYPQKXZQTTLG-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.58
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate

ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 5113773) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate
PubChem CID5113773
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Nameethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cc(C)on1)C(F)(F)F
InChIInChI=1S/C17H18F3N3O4/c1-3-26-15(25)16(17(18,19)20,21-13-9-11(2)27-23-13)22-14(24)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyZKKYPQKXZQTTLG-UHFFFAOYSA-N
XLogP2.58
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate (CID 5113773) is ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate is CCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cc(C)on1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is ZKKYPQKXZQTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-3-26-15(25)16(17(18,19)20,21-13-9-11(2)27-23-13)22-14(24)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate?
ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 385.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 5113773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).