tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate

C14H19FN2O3 — CID 53397851

IUPACtert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate
SMILESCc1cc(C(CNC(=O)OC(C)(C)C)=NO)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-9-7-10(5-6-11(9)15)12(17-19)8-16-13(18)20-14(2,3)4/h5-7,19H,8H2,1-4H3,(H,16,18)
InChIKeyPHEPOYMRYTVOJG-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate

tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate (PubChem CID 53397851) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate
PubChem CID53397851
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate
SMILESCc1cc(C(CNC(=O)OC(C)(C)C)=NO)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-9-7-10(5-6-11(9)15)12(17-19)8-16-13(18)20-14(2,3)4/h5-7,19H,8H2,1-4H3,(H,16,18)
InChIKeyPHEPOYMRYTVOJG-UHFFFAOYSA-N
XLogP2.84
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate
CID 131632770
tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 170709810
tert-butyl N-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
CID 64991928
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
tert-butyl N-[3-(2,5-difluorophenyl)-2-oxopropyl]carbamate;molecular hydrogen
CID 143562529
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate (CID 53397851) is tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate is Cc1cc(C(CNC(=O)OC(C)(C)C)=NO)ccc1F.
What is the InChIKey of tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate?
The InChIKey is PHEPOYMRYTVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9-7-10(5-6-11(9)15)12(17-19)8-16-13(18)20-14(2,3)4/h5-7,19H,8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate?
tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate has a molecular weight of 282.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate is sourced from PubChem (CID 53397851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).