Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate

C14H13FN2O5 — CID 2767595

IUPACethyl 2-[3-[(2-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(C1=O)CC2=CC=CC=C2F
InChIInChI=1S/C14H13FN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeyPBNLHCZDSAVGPI-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.30
Rot. Bonds6

About Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate

Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate (PubChem CID 2767595) has the molecular formula C14H13FN2O5 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 2-[3-[(2-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound NameEthyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
PubChem CID2767595
Molecular FormulaC14H13FN2O5
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[3-[(2-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(C1=O)CC2=CC=CC=C2F
InChIInChI=1S/C14H13FN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeyPBNLHCZDSAVGPI-UHFFFAOYSA-N
XLogP1.30
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity496

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Imidazolidinedione, 5-ethoxy-1-(phenylmethyl)-
CID 4079622
1-[(2-Fluorophenyl)methyl]imidazolidine-2,4,5-trione
CID 2767579
Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate
CID 2763423
Ethyl 2-[3-(3-methylbenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2765714
Ethyl 2-[3-(mesitylmethyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2767586
Ethyl 2-[3-(2-chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2767597
2-[3-(3-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 3749771
[3-(4-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 5076480
Ethyl 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 2767604
2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid
CID 2767618
3-(4-Fluorobenzyl)imidazolidine-2,4-dione
CID 835217
2-[3-(2-Fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767606

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate?
The IUPAC name of Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate (CID 2767595) is ethyl 2-[3-[(2-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate?
The canonical SMILES for Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate is CCOC(=O)CN1C(=O)C(=O)N(C1=O)CC2=CC=CC=C2F.
What is the InChIKey of Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate?
The InChIKey is PBNLHCZDSAVGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3.
What are the key properties of Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate?
Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate has a molecular weight of 308.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[3-(2-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate is sourced from PubChem (CID 2767595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).