tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate

C14H18FN3O3 — CID 143030755

IUPACtert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CN(c2ccc(N)cc2F)CC1=O
InChIInChI=1S/C14H18FN3O3/c1-14(2,3)21-13(20)18-8-17(7-12(18)19)11-5-4-9(16)6-10(11)15/h4-6H,7-8,16H2,1-3H3
InChIKeyVGGIUVCDKNRRGU-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate

tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate (PubChem CID 143030755) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
PubChem CID143030755
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Nametert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CN(c2ccc(N)cc2F)CC1=O
InChIInChI=1S/C14H18FN3O3/c1-14(2,3)21-13(20)18-8-17(7-12(18)19)11-5-4-9(16)6-10(11)15/h4-6H,7-8,16H2,1-3H3
InChIKeyVGGIUVCDKNRRGU-UHFFFAOYSA-N
XLogP1.95
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 171624590
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate (CID 143030755) is tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CN(c2ccc(N)cc2F)CC1=O.
What is the InChIKey of tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate?
The InChIKey is VGGIUVCDKNRRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-14(2,3)21-13(20)18-8-17(7-12(18)19)11-5-4-9(16)6-10(11)15/h4-6H,7-8,16H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate?
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate has a molecular weight of 295.31 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 143030755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).