ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C12H20F3NO4 — CID 175343011

IUPACethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)C(F)C(F)(CF)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO4/c1-6-19-9(17)8(14)12(15,7-13)16(5)10(18)20-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeySIQJQTUISBPADE-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 175343011) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID175343011
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nameethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)C(F)C(F)(CF)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO4/c1-6-19-9(17)8(14)12(15,7-13)16(5)10(18)20-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeySIQJQTUISBPADE-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 175343011) is ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)C(F)C(F)(CF)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is SIQJQTUISBPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-6-19-9(17)8(14)12(15,7-13)16(5)10(18)20-11(2,3)4/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 299.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 175343011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).