tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate

C19H23FN2O6 — CID 102237352

IUPACtert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
SMILESCCOC(=O)C(F)N1C(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H23FN2O6/c1-5-27-16(24)14(20)22-15(23)13(11-12-9-7-6-8-10-12)21(17(22)25)18(26)28-19(2,3)4/h6-10,13-14H,5,11H2,1-4H3
InChIKeyPKLRFKBVRGDBJD-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate

tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate (PubChem CID 102237352) has the molecular formula C19H23FN2O6 and a molecular weight of 394.40 g/mol. Its IUPAC name is tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
PubChem CID102237352
Molecular FormulaC19H23FN2O6
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Nametert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
SMILESCCOC(=O)C(F)N1C(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H23FN2O6/c1-5-27-16(24)14(20)22-15(23)13(11-12-9-7-6-8-10-12)21(17(22)25)18(26)28-19(2,3)4/h6-10,13-14H,5,11H2,1-4H3
InChIKeyPKLRFKBVRGDBJD-UHFFFAOYSA-N
XLogP2.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate (CID 102237352) is tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate is CCOC(=O)C(F)N1C(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate?
The InChIKey is PKLRFKBVRGDBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O6/c1-5-27-16(24)14(20)22-15(23)13(11-12-9-7-6-8-10-12)21(17(22)25)18(26)28-19(2,3)4/h6-10,13-14H,5,11H2,1-4H3.
What are the key properties of tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate?
tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate is sourced from PubChem (CID 102237352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).