ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate

C21H26F2N2O3 — CID 54361474

IUPACethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/C1CC1)C(=O)c1cc(F)c(C2CCN(C)CC2)cc1F
InChIInChI=1S/C21H26F2N2O3/c1-3-28-21(27)17(12-24-14-4-5-14)20(26)16-11-18(22)15(10-19(16)23)13-6-8-25(2)9-7-13/h10-14,17H,3-9H2,1-2H3/b24-12+
InChIKeyUMUQASOHDICYQB-WYMPLXKRSA-N
MW392.45 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate

ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate (PubChem CID 54361474) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
PubChem CID54361474
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nameethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/C1CC1)C(=O)c1cc(F)c(C2CCN(C)CC2)cc1F
InChIInChI=1S/C21H26F2N2O3/c1-3-28-21(27)17(12-24-14-4-5-14)20(26)16-11-18(22)15(10-19(16)23)13-6-8-25(2)9-7-13/h10-14,17H,3-9H2,1-2H3/b24-12+
InChIKeyUMUQASOHDICYQB-WYMPLXKRSA-N
XLogP3.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate
CID 91501276
ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
CID 117470740
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
CID 90422988
ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 123589903
ethyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidine-1-carboxylate
CID 69411834
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate
CID 54554024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate (CID 54361474) is ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate is CCOC(=O)C(/C=N/C1CC1)C(=O)c1cc(F)c(C2CCN(C)CC2)cc1F.
What is the InChIKey of ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
The InChIKey is UMUQASOHDICYQB-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-3-28-21(27)17(12-24-14-4-5-14)20(26)16-11-18(22)15(10-19(16)23)13-6-8-25(2)9-7-13/h10-14,17H,3-9H2,1-2H3/b24-12+.
What are the key properties of ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate has a molecular weight of 392.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 54361474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).