ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C11H18FNO4 — CID 15698210

IUPACethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18FNO4/c1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)/b8-6-
InChIKeyGNJNXPKOEFOWLW-VURMDHGXSA-N
MW247.27 g/mol
LogP1.93
Rot. Bonds4

About ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 15698210) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID15698210
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Nameethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18FNO4/c1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)/b8-6-
InChIKeyGNJNXPKOEFOWLW-VURMDHGXSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.93
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 ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 15698210) is ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is CCOC(=O)/C(F)=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is GNJNXPKOEFOWLW-VURMDHGXSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)/b8-6-.
What are the key properties of ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 247.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 15698210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).