[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H19FN2O5 — CID 55307110

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H19FN2O5/c1-23(12-14-4-2-6-16(22)10-14)20(27)13-29-21(28)15-5-3-7-17(11-15)24-18(25)8-9-19(24)26/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyBTKYFGHZXDCKGA-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.29
Rot. Bonds6

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55307110) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55307110
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H19FN2O5/c1-23(12-14-4-2-6-16(22)10-14)20(27)13-29-21(28)15-5-3-7-17(11-15)24-18(25)8-9-19(24)26/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyBTKYFGHZXDCKGA-UHFFFAOYSA-N
XLogP2.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204757
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 40690849
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999459
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204444
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808568
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808478
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204437
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728166
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319175
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204779

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55307110) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CN(Cc1cccc(F)c1)C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BTKYFGHZXDCKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-23(12-14-4-2-6-16(22)10-14)20(27)13-29-21(28)15-5-3-7-17(11-15)24-18(25)8-9-19(24)26/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 398.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55307110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).