methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C9H14F3NO4 — CID 14377419

IUPACmethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h5H,1-4H3,(H,13,15)
InChIKeyABVSNZKOIMDOKW-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.62
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 14377419) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID14377419
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h5H,1-4H3,(H,13,15)
InChIKeyABVSNZKOIMDOKW-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 14377419) is methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ABVSNZKOIMDOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h5H,1-4H3,(H,13,15).
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 257.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 14377419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).