methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate

C12H20FN3O3 — CID 175619921

IUPACmethyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate
SMILESCOC(=O)N(F)C(C)CCOc1cnc(C(C)C)[nH]1
InChIInChI=1S/C12H20FN3O3/c1-8(2)11-14-7-10(15-11)19-6-5-9(3)16(13)12(17)18-4/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyXSTIJPMQESMVCO-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.64
Rot. Bonds6

About methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate

methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate (PubChem CID 175619921) has the molecular formula C12H20FN3O3 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate
PubChem CID175619921
Molecular FormulaC12H20FN3O3
Molecular Weight273.31 g/mol
Exact Mass273.15
IUPAC Namemethyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate
SMILESCOC(=O)N(F)C(C)CCOc1cnc(C(C)C)[nH]1
InChIInChI=1S/C12H20FN3O3/c1-8(2)11-14-7-10(15-11)19-6-5-9(3)16(13)12(17)18-4/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyXSTIJPMQESMVCO-UHFFFAOYSA-N
XLogP2.64
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate?
The IUPAC name of methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate (CID 175619921) is methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate?
The canonical SMILES for methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate is COC(=O)N(F)C(C)CCOc1cnc(C(C)C)[nH]1.
What is the InChIKey of methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate?
The InChIKey is XSTIJPMQESMVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O3/c1-8(2)11-14-7-10(15-11)19-6-5-9(3)16(13)12(17)18-4/h7-9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate?
methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate has a molecular weight of 273.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-fluoro-N-[4-[(2-propan-2-yl-1H-imidazol-5-yl)oxy]butan-2-yl]carbamate is sourced from PubChem (CID 175619921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).