ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

C15H13F4NO3 — CID 23328243

IUPACethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)[C@H](/C=N/C1CC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C15H13F4NO3/c1-2-23-15(22)9(6-20-7-3-4-7)14(21)8-5-10(16)12(18)13(19)11(8)17/h5-7,9H,2-4H2,1H3/b20-6+/t9-/m1/s1
InChIKeyOWKRDHPOJLBXCH-JXVSOWSCSA-N
MW331.27 g/mol
LogP2.84
Rot. Bonds6

About ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (PubChem CID 23328243) has the molecular formula C15H13F4NO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
PubChem CID23328243
Molecular FormulaC15H13F4NO3
Molecular Weight331.27 g/mol
Exact Mass331.08
IUPAC Nameethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)[C@H](/C=N/C1CC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C15H13F4NO3/c1-2-23-15(22)9(6-20-7-3-4-7)14(21)8-5-10(16)12(18)13(19)11(8)17/h5-7,9H,2-4H2,1H3/b20-6+/t9-/m1/s1
InChIKeyOWKRDHPOJLBXCH-JXVSOWSCSA-N
XLogP2.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 54275801
ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
CID 54361474
ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate
CID 54343498
ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 123589903
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
CID 91406978
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
CID 91148062
diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
CID 54155163
butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 90722820
2,2-difluoro-1-(2,3,4,5-tetrafluorophenyl)ethanone
CID 130920299

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (CID 23328243) is ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is CCOC(=O)[C@H](/C=N/C1CC1)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The InChIKey is OWKRDHPOJLBXCH-JXVSOWSCSA-N. The full InChI is InChI=1S/C15H13F4NO3/c1-2-23-15(22)9(6-20-7-3-4-7)14(21)8-5-10(16)12(18)13(19)11(8)17/h5-7,9H,2-4H2,1H3/b20-6+/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate has a molecular weight of 331.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is sourced from PubChem (CID 23328243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).