methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C15H17F2NO4 — CID 91192865

IUPACmethyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(F)ccc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H17F2NO4/c1-15(2,3)22-14(20)18-12(13(19)21-4)8-9-7-10(16)5-6-11(9)17/h5-7H,8H2,1-4H3
InChIKeyGAJCOPBVAVUCPB-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.06
Rot. Bonds3

About methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 91192865) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID91192865
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(F)ccc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H17F2NO4/c1-15(2,3)22-14(20)18-12(13(19)21-4)8-9-7-10(16)5-6-11(9)17/h5-7H,8H2,1-4H3
InChIKeyGAJCOPBVAVUCPB-UHFFFAOYSA-N
XLogP3.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5(2H)-Oxazolone, 4-(phenylmethyl)-
CID 562347
4-Benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
CID 12534593
Ethyl 2-diazo-3-(3-fluorophenyl)propanoate
CID 137316247
Methyl 2-diazo-6-phenylhexanoate
CID 57864517
t-Butyl 2-diazo-3-phenylpropanoate
CID 72785009
2-Methyl-4-benzyl-5-oxazolone
CID 86161812
5(2H)-Oxazolone, 4-(phenylmethyl)-2-(trifluoromethyl)-
CID 562349
methyl (2Z)-2-(2,6-difluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetate
CID 21644575
methyl (2Z)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 22628593
Ethyl 3-(2,6-difluorophenyl)-3-iminopropanoate
CID 53922646
Methyl 3-(4-fluorophenyl)-3-iminopropanoate
CID 54322446
Methyl 2-(2,6-difluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetate
CID 54500951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 91192865) is methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)C(Cc1cc(F)ccc1F)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is GAJCOPBVAVUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-15(2,3)22-14(20)18-12(13(19)21-4)8-9-7-10(16)5-6-11(9)17/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 313.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 91192865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).