ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C14H24FNO4 — CID 86684093

IUPACethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C(F)=C\[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H24FNO4/c1-7-19-12(17)10(15)8-11(9(2)3)16-13(18)20-14(4,5)6/h8-9,11H,7H2,1-6H3,(H,16,18)/b10-8+/t11-/m1/s1
InChIKeyDKWSEPUNOKJQPQ-RJCSOLBVSA-N
MW289.35 g/mol
LogP2.95
Rot. Bonds5

About ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 86684093) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID86684093
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Nameethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C(F)=C\[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H24FNO4/c1-7-19-12(17)10(15)8-11(9(2)3)16-13(18)20-14(4,5)6/h8-9,11H,7H2,1-6H3,(H,16,18)/b10-8+/t11-/m1/s1
InChIKeyDKWSEPUNOKJQPQ-RJCSOLBVSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.95
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 (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 86684093) is ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is CCOC(=O)/C(F)=C\[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is DKWSEPUNOKJQPQ-RJCSOLBVSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-7-19-12(17)10(15)8-11(9(2)3)16-13(18)20-14(4,5)6/h8-9,11H,7H2,1-6H3,(H,16,18)/b10-8+/t11-/m1/s1.
What are the key properties of ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 289.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 86684093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).