ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

C18H19F4NO4 — CID 123589903

IUPACethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/C1(CCO)CCC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F4NO4/c1-2-27-17(26)11(9-23-18(6-7-24)4-3-5-18)16(25)10-8-12(19)14(21)15(22)13(10)20/h8-9,11,24H,2-7H2,1H3/b23-9+
InChIKeyFVCSYAFNJRBOCP-NUGSKGIGSA-N
MW389.35 g/mol
LogP2.98
Rot. Bonds8

About ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (PubChem CID 123589903) has the molecular formula C18H19F4NO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
PubChem CID123589903
Molecular FormulaC18H19F4NO4
Molecular Weight389.35 g/mol
Exact Mass389.13
IUPAC Nameethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/C1(CCO)CCC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F4NO4/c1-2-27-17(26)11(9-23-18(6-7-24)4-3-5-18)16(25)10-8-12(19)14(21)15(22)13(10)20/h8-9,11,24H,2-7H2,1H3/b23-9+
InChIKeyFVCSYAFNJRBOCP-NUGSKGIGSA-N
XLogP2.98
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate with MolForge

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Related Compounds

ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 23328243
ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 54275801
ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
CID 91148062
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
CID 54155163
2,2-difluoro-1-(2,3,4,5-tetrafluorophenyl)ethanone
CID 130920299
ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
CID 54361474
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate
CID 173250806
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (CID 123589903) is ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is CCOC(=O)C(/C=N/C1(CCO)CCC1)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The InChIKey is FVCSYAFNJRBOCP-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H19F4NO4/c1-2-27-17(26)11(9-23-18(6-7-24)4-3-5-18)16(25)10-8-12(19)14(21)15(22)13(10)20/h8-9,11,24H,2-7H2,1H3/b23-9+.
What are the key properties of ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate has a molecular weight of 389.35 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is sourced from PubChem (CID 123589903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).