1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate

C15H16FNO5 — CID 7851497

IUPAC1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H16FNO5/c1-2-21-14(19)7-8-15(20)22-10-13(18)17-9-11-3-5-12(16)6-4-11/h3-8H,2,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyKAPTXEXRVXVNSI-BQYQJAHWSA-N
MW309.29 g/mol
LogP1.10
Rot. Bonds7

About 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 7851497) has the molecular formula C15H16FNO5 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
PubChem CID7851497
Molecular FormulaC15H16FNO5
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H16FNO5/c1-2-21-14(19)7-8-15(20)22-10-13(18)17-9-11-3-5-12(16)6-4-11/h3-8H,2,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyKAPTXEXRVXVNSI-BQYQJAHWSA-N
XLogP1.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453
4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851537
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7951720
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710
4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015453
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9081034
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 2608364
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584278
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate (CID 7851497) is 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is KAPTXEXRVXVNSI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16FNO5/c1-2-21-14(19)7-8-15(20)22-10-13(18)17-9-11-3-5-12(16)6-4-11/h3-8H,2,9-10H2,1H3,(H,17,18)/b8-7+.
What are the key properties of 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 309.29 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 7851497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).