tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate

C20H25FN2O6 — CID 101045343

IUPACtert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(F)N1C(=O)C(c2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H25FN2O6/c1-19(2,3)28-16(25)14(21)23-15(24)13(12-10-8-7-9-11-12)22(17(23)26)18(27)29-20(4,5)6/h7-11,13-14H,1-6H3
InChIKeyLVTBZQFKCCWOAE-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate

tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate (PubChem CID 101045343) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate
PubChem CID101045343
Molecular FormulaC20H25FN2O6
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Nametert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(F)N1C(=O)C(c2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H25FN2O6/c1-19(2,3)28-16(25)14(21)23-15(24)13(12-10-8-7-9-11-12)22(17(23)26)18(27)29-20(4,5)6/h7-11,13-14H,1-6H3
InChIKeyLVTBZQFKCCWOAE-UHFFFAOYSA-N
XLogP3.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.56
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 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate (CID 101045343) is tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate is CC(C)(C)OC(=O)C(F)N1C(=O)C(c2ccccc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate?
The InChIKey is LVTBZQFKCCWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-19(2,3)28-16(25)14(21)23-15(24)13(12-10-8-7-9-11-12)22(17(23)26)18(27)29-20(4,5)6/h7-11,13-14H,1-6H3.
What are the key properties of tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate?
tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-phenylimidazolidine-1-carboxylate is sourced from PubChem (CID 101045343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).