methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C10H15F2NO4 — CID 76826308

IUPACmethyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)C(F)=C(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H15F2NO4/c1-10(2,3)17-9(15)13-5-6(11)7(12)8(14)16-4/h5H2,1-4H3,(H,13,15)
InChIKeyXMBSPCGFSWFMJG-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.83
Rot. Bonds3

About methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 76826308) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID76826308
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Namemethyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)C(F)=C(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H15F2NO4/c1-10(2,3)17-9(15)13-5-6(11)7(12)8(14)16-4/h5H2,1-4H3,(H,13,15)
InChIKeyXMBSPCGFSWFMJG-UHFFFAOYSA-N
XLogP1.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 76826308) is methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)C(F)=C(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is XMBSPCGFSWFMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-10(2,3)17-9(15)13-5-6(11)7(12)8(14)16-4/h5H2,1-4H3,(H,13,15).
What are the key properties of methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 251.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 76826308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).