ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C10H17F2NO4 — CID 86222896

IUPACethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17F2NO4/c1-5-16-7(14)10(11,12)6-13-8(15)17-9(2,3)4/h5-6H2,1-4H3,(H,13,15)
InChIKeyLYQQVOPAOGCYKT-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.71
Rot. Bonds4

About ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 86222896) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID86222896
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Nameethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17F2NO4/c1-5-16-7(14)10(11,12)6-13-8(15)17-9(2,3)4/h5-6H2,1-4H3,(H,13,15)
InChIKeyLYQQVOPAOGCYKT-UHFFFAOYSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 86222896) is ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LYQQVOPAOGCYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-5-16-7(14)10(11,12)6-13-8(15)17-9(2,3)4/h5-6H2,1-4H3,(H,13,15).
What are the key properties of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 253.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 86222896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).