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

C14H14F3N3O5 — CID 2817929

IUPACethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1cc(C)on1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O5/c1-3-23-12(22)13(14(15,16)17,18-10-7-8(2)25-20-10)19-11(21)9-5-4-6-24-9/h4-7H,3H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyVJWPKUQZQQPWAQ-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate (PubChem CID 2817929) has the molecular formula C14H14F3N3O5 and a molecular weight of 361.28 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
PubChem CID2817929
Molecular FormulaC14H14F3N3O5
Molecular Weight361.28 g/mol
Exact Mass361.09
IUPAC Nameethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1cc(C)on1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O5/c1-3-23-12(22)13(14(15,16)17,18-10-7-8(2)25-20-10)19-11(21)9-5-4-6-24-9/h4-7H,3H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyVJWPKUQZQQPWAQ-UHFFFAOYSA-N
XLogP2.24
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate (CID 2817929) is ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccco1)(Nc1cc(C)on1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
The InChIKey is VJWPKUQZQQPWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O5/c1-3-23-12(22)13(14(15,16)17,18-10-7-8(2)25-20-10)19-11(21)9-5-4-6-24-9/h4-7H,3H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate has a molecular weight of 361.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate is sourced from PubChem (CID 2817929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).