methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate

C22H25FN2O3 — CID 155718483

IUPACmethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate
SMILESC=C(/N=C(\OC)C(NC(=O)OC(C)(C)C)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C22H25FN2O3/c1-15(17-12-9-13-18(23)14-17)24-20(27-5)19(16-10-7-6-8-11-16)25-21(26)28-22(2,3)4/h6-14,19H,1H2,2-5H3,(H,25,26)/b24-20-
InChIKeyVLOCGKCBLCCZKG-GFMRDNFCSA-N
MW384.45 g/mol
LogP5.11
Rot. Bonds5

About methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate

methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate (PubChem CID 155718483) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate
PubChem CID155718483
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate
SMILESC=C(/N=C(\OC)C(NC(=O)OC(C)(C)C)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C22H25FN2O3/c1-15(17-12-9-13-18(23)14-17)24-20(27-5)19(16-10-7-6-8-11-16)25-21(26)28-22(2,3)4/h6-14,19H,1H2,2-5H3,(H,25,26)/b24-20-
InChIKeyVLOCGKCBLCCZKG-GFMRDNFCSA-N
XLogP5.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]amino]piperidine-1-carboxylate
CID 10831835
Tert-butyl 4-[[1-(4-fluorophenyl)-2-methoxyethyl]amino]piperidine-1-carboxylate
CID 57227215
benzyl N-[[5-(4-fluorophenyl)-3H-pyrrol-2-yl]methyl]carbamate
CID 58178781
tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 71225040
(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one
CID 87765542
tert-butyl N-[2-(difluoromethoxy)-1-phenylethyl]carbamate
CID 130390973
tert-butyl N-[(1S)-2-(difluoromethoxy)-1-phenylethyl]carbamate
CID 132075235
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]carbamate
CID 141256418
tert-butyl N-[(1S)-2-ethoxy-1-(4-fluorophenyl)ethyl]carbamate
CID 141256419
ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 142466428
[(2S)-1-(2-fluorophenyl)propan-2-yl] N-benzylcarbamate
CID 144705817
tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
CID 146336501

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate (CID 155718483) is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate is C=C(/N=C(\OC)C(NC(=O)OC(C)(C)C)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate?
The InChIKey is VLOCGKCBLCCZKG-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15(17-12-9-13-18(23)14-17)24-20(27-5)19(16-10-7-6-8-11-16)25-21(26)28-22(2,3)4/h6-14,19H,1H2,2-5H3,(H,25,26)/b24-20-.
What are the key properties of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate?
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate has a molecular weight of 384.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate is sourced from PubChem (CID 155718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).