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

C17H23FN2O3 — CID 155718441

IUPACmethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
SMILESC=C(/N=C(\OC)C(C)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C17H23FN2O3/c1-11(13-8-7-9-14(18)10-13)19-15(22-6)12(2)20-16(21)23-17(3,4)5/h7-10,12H,1H2,2-6H3,(H,20,21)/b19-15-
InChIKeyMGUJYIMPHYWZCY-CYVLTUHYSA-N
MW322.38 g/mol
LogP3.75
Rot. Bonds4

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

methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate (PubChem CID 155718441) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
PubChem CID155718441
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
SMILESC=C(/N=C(\OC)C(C)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C17H23FN2O3/c1-11(13-8-7-9-14(18)10-13)19-15(22-6)12(2)20-16(21)23-17(3,4)5/h7-10,12H,1H2,2-6H3,(H,20,21)/b19-15-
InChIKeyMGUJYIMPHYWZCY-CYVLTUHYSA-N
XLogP3.75
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.75
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 N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
CID 58507537
tert-butyl N-[3-amino-3-(4-fluorophenyl)propyl]carbamate
CID 69379839
tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate
CID 140659151
ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 142466428
tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
CID 146336501
tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
CID 148788016
methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate
CID 155718433
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethanimidate
CID 155718483
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate
CID 155718520
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate
CID 155718645
Ethyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 156209904
tert-butyl N-[(1R)-1-[2-(3-fluorophenyl)-4H-imidazol-5-yl]ethyl]carbamate
CID 156843996

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate (CID 155718441) is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate is C=C(/N=C(\OC)C(C)NC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The InChIKey is MGUJYIMPHYWZCY-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-11(13-8-7-9-14(18)10-13)19-15(22-6)12(2)20-16(21)23-17(3,4)5/h7-10,12H,1H2,2-6H3,(H,20,21)/b19-15-.
What are the key properties of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate has a molecular weight of 322.38 g/mol, XLogP of 3.75, 4 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]propanimidate is sourced from PubChem (CID 155718441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).