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

C10H15F2NO4 — CID 58596056

IUPACmethyl (E)-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)/b7-6+
InChIKeyXMBSPCGFSWFMJG-VOTSOKGWSA-N
MW251.23 g/mol
LogP1.83
Rot. Bonds3

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

methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 58596056) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID58596056
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Namemethyl (E)-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)/b7-6+
InChIKeyXMBSPCGFSWFMJG-VOTSOKGWSA-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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Related Compounds

ethyl (2Z)-4-{[(tert-butoxy)carbonyl]amino}-2-fluorobut-2-enoate
CID 15698210
ethyl (2E)-4-{[(tert-butoxy)carbonyl]amino}-2-fluorobut-2-enoate
CID 59588960
Ethyl 4-(Boc-amino)-2-fluoro-2-butenoate
CID 72333610
Methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 76826308
methyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 146454285
Methyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 153556056
Methyl 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 90870477
methyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 140526489

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 58596056) is methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl (E)-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 (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is XMBSPCGFSWFMJG-VOTSOKGWSA-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)/b7-6+.
What are the key properties of methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl (E)-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 (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 58596056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).