ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate

C20H23F3N2O5 — CID 135443915

IUPACethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H](C)CO)=C(/O)c1cc(F)c(C2(NC(C)=O)CC2)c(F)c1F
InChIInChI=1S/C20H23F3N2O5/c1-4-30-19(29)13(8-24-10(2)9-26)18(28)12-7-14(21)15(17(23)16(12)22)20(5-6-20)25-11(3)27/h7-8,10,26,28H,4-6,9H2,1-3H3,(H,25,27)/b18-13+,24-8+/t10-/m0/s1
InChIKeyKKLIHKRAYXYEMW-WQGSJWSYSA-N
MW428.41 g/mol
LogP2.51
Rot. Bonds8

About ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate

ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate (PubChem CID 135443915) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate
PubChem CID135443915
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Nameethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H](C)CO)=C(/O)c1cc(F)c(C2(NC(C)=O)CC2)c(F)c1F
InChIInChI=1S/C20H23F3N2O5/c1-4-30-19(29)13(8-24-10(2)9-26)18(28)12-7-14(21)15(17(23)16(12)22)20(5-6-20)25-11(3)27/h7-8,10,26,28H,4-6,9H2,1-3H3,(H,25,27)/b18-13+,24-8+/t10-/m0/s1
InChIKeyKKLIHKRAYXYEMW-WQGSJWSYSA-N
XLogP2.51
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 159228519
ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate
CID 173102125
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516
ethyl (Z)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135485486
ethyl (E)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135773541
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157
ethyl (E)-2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135491311
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate (CID 135443915) is ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/[C@@H](C)CO)=C(/O)c1cc(F)c(C2(NC(C)=O)CC2)c(F)c1F.
What is the InChIKey of ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate?
The InChIKey is KKLIHKRAYXYEMW-WQGSJWSYSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c1-4-30-19(29)13(8-24-10(2)9-26)18(28)12-7-14(21)15(17(23)16(12)22)20(5-6-20)25-11(3)27/h7-8,10,26,28H,4-6,9H2,1-3H3,(H,25,27)/b18-13+,24-8+/t10-/m0/s1.
What are the key properties of ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate?
ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate has a molecular weight of 428.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate is sourced from PubChem (CID 135443915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).