tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate

C17H21FN2O3 — CID 70693139

IUPACtert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H21FN2O3/c1-10(2)14(20-16(22)23-17(3,4)5)15(21)11-6-7-12(9-19)13(18)8-11/h6-8,10,14H,1-5H3,(H,20,22)
InChIKeyXOFOPCOUHWLPJL-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70693139) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70693139
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Nametert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H21FN2O3/c1-10(2)14(20-16(22)23-17(3,4)5)15(21)11-6-7-12(9-19)13(18)8-11/h6-8,10,14H,1-5H3,(H,20,22)
InChIKeyXOFOPCOUHWLPJL-UHFFFAOYSA-N
XLogP3.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
CID 54020369
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
CID 134187435
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
CID 11340884
tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
CID 20820529
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 70693139) is tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XOFOPCOUHWLPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-10(2)14(20-16(22)23-17(3,4)5)15(21)11-6-7-12(9-19)13(18)8-11/h6-8,10,14H,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 320.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70693139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).