ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C18H24FNO4 — CID 166436682

IUPACethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(F)=C\C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-5-23-16(21)15(19)12-14(11-13-9-7-6-8-10-13)20-17(22)24-18(2,3)4/h6-10,12,14H,5,11H2,1-4H3,(H,20,22)/b15-12+
InChIKeyJGESWKUPXZGERH-NTCAYCPXSA-N
MW337.39 g/mol
LogP3.54
Rot. Bonds6

About ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 166436682) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID166436682
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Nameethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(F)=C\C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-5-23-16(21)15(19)12-14(11-13-9-7-6-8-10-13)20-17(22)24-18(2,3)4/h6-10,12,14H,5,11H2,1-4H3,(H,20,22)/b15-12+
InChIKeyJGESWKUPXZGERH-NTCAYCPXSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.54
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 (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
CID 91063952
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 166436682) is ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is CCOC(=O)/C(F)=C\C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is JGESWKUPXZGERH-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-5-23-16(21)15(19)12-14(11-13-9-7-6-8-10-13)20-17(22)24-18(2,3)4/h6-10,12,14H,5,11H2,1-4H3,(H,20,22)/b15-12+.
What are the key properties of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 337.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 166436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).