ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate

C16H24FNO5 — CID 102420135

IUPACethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
SMILESCCOC(=O)/C=C/C(F)=C/CC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24FNO5/c1-6-22-14(20)10-8-12(17)7-9-13(19)11(2)18-15(21)23-16(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,18,21)/b10-8+,12-7-/t11-/m0/s1
InChIKeyINSOAGCZBFIEOD-VCNIDBFVSA-N
MW329.37 g/mol
LogP2.83
Rot. Bonds7

About ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate

ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate (PubChem CID 102420135) has the molecular formula C16H24FNO5 and a molecular weight of 329.37 g/mol. Its IUPAC name is ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
PubChem CID102420135
Molecular FormulaC16H24FNO5
Molecular Weight329.37 g/mol
Exact Mass329.16
IUPAC Nameethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
SMILESCCOC(=O)/C=C/C(F)=C/CC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24FNO5/c1-6-22-14(20)10-8-12(17)7-9-13(19)11(2)18-15(21)23-16(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,18,21)/b10-8+,12-7-/t11-/m0/s1
InChIKeyINSOAGCZBFIEOD-VCNIDBFVSA-N
XLogP2.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate with MolForge

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Related Compounds

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134841702
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate (CID 102420135) is ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate is CCOC(=O)/C=C/C(F)=C/CC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate?
The InChIKey is INSOAGCZBFIEOD-VCNIDBFVSA-N. The full InChI is InChI=1S/C16H24FNO5/c1-6-22-14(20)10-8-12(17)7-9-13(19)11(2)18-15(21)23-16(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,18,21)/b10-8+,12-7-/t11-/m0/s1.
What are the key properties of ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate?
ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate has a molecular weight of 329.37 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate is sourced from PubChem (CID 102420135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).