methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C15H17BrFNO4 — CID 91412005

IUPACmethyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(Br)ccc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H17BrFNO4/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
InChIKeyVPHDXCYDSYITHX-UHFFFAOYSA-N
MW374.21 g/mol
LogP3.68
Rot. Bonds3

About methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 91412005) has the molecular formula C15H17BrFNO4 and a molecular weight of 374.21 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID91412005
Molecular FormulaC15H17BrFNO4
Molecular Weight374.21 g/mol
Exact Mass373.03
IUPAC Namemethyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(Br)ccc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H17BrFNO4/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
InChIKeyVPHDXCYDSYITHX-UHFFFAOYSA-N
XLogP3.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 90881526
tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136309
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
CID 103020675
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
CID 65133139
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 91412005) is methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)C(Cc1cc(Br)ccc1F)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is VPHDXCYDSYITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO4/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-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 374.21 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 91412005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).