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

C12H20F3NO4 — CID 87219760

IUPACethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
SMILESCCOC(=O)CC(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-5-19-9(17)6-8(12(13,14)15)7-16-10(18)20-11(2,3)4/h8H,5-7H2,1-4H3,(H,16,18)
InChIKeyQPRVVHRECABHRN-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate (PubChem CID 87219760) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
PubChem CID87219760
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nameethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
SMILESCCOC(=O)CC(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-5-19-9(17)6-8(12(13,14)15)7-16-10(18)20-11(2,3)4/h8H,5-7H2,1-4H3,(H,16,18)
InChIKeyQPRVVHRECABHRN-UHFFFAOYSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate (CID 87219760) is ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate is CCOC(=O)CC(CNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
The InChIKey is QPRVVHRECABHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-5-19-9(17)6-8(12(13,14)15)7-16-10(18)20-11(2,3)4/h8H,5-7H2,1-4H3,(H,16,18).
What are the key properties of ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate has a molecular weight of 299.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate is sourced from PubChem (CID 87219760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).