tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H23FN4O6 — CID 175863139

IUPACtert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(F)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C19H23FN4O6/c1-18(2,3)29-16(25)23(17(26)30-19(4,5)6)15-21-10-13(22-15)11-7-8-12(20)14(9-11)24(27)28/h7-10H,1-6H3,(H,21,22)
InChIKeyLKLRAIZBJDMEIA-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175863139) has the molecular formula C19H23FN4O6 and a molecular weight of 422.41 g/mol. Its IUPAC name is tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID175863139
Molecular FormulaC19H23FN4O6
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Nametert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(F)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C19H23FN4O6/c1-18(2,3)29-16(25)23(17(26)30-19(4,5)6)15-21-10-13(22-15)11-7-8-12(20)14(9-11)24(27)28/h7-10H,1-6H3,(H,21,22)
InChIKeyLKLRAIZBJDMEIA-UHFFFAOYSA-N
XLogP4.80
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175863139) is tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(F)c([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LKLRAIZBJDMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O6/c1-18(2,3)29-16(25)23(17(26)30-19(4,5)6)15-21-10-13(22-15)11-7-8-12(20)14(9-11)24(27)28/h7-10H,1-6H3,(H,21,22).
What are the key properties of tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 422.41 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175863139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).