methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C16H20FNO5 — CID 123150204

IUPACmethyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(OC)ccc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO5/c1-16(2,3)23-15(20)18-13(14(19)22-5)9-10-8-11(21-4)6-7-12(10)17/h6-8H,9H2,1-5H3
InChIKeyXLDCZGMTQTUENK-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 123150204) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID123150204
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Namemethyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(OC)ccc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO5/c1-16(2,3)23-15(20)18-13(14(19)22-5)9-10-8-11(21-4)6-7-12(10)17/h6-8H,9H2,1-5H3
InChIKeyXLDCZGMTQTUENK-UHFFFAOYSA-N
XLogP2.93
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229903
(2Z)-2-(N-hydroxyimino)-3-(3-methoxyphenyl)propanoic acid
CID 127047495
Ethyl 6-fluoro-2-oxo-1,3-benzoxazine-4-carboxylate
CID 11276429
(4R)-4-benzyl-4-fluoro-3-(3-methoxyphenyl)-1,2-oxazol-5-one
CID 176438823
3-(3-methoxyphenyl)isoxazol-5(4H)-one
CID 66587010
Methyl 5-(2-fluoro-5-methoxyphenyl)-5-imino-3-oxopentanoate
CID 53679177
Ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91107658
Ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate
CID 91418507
Methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate
CID 123164341
Methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate
CID 123316954
Methyl 3-(3-fluoro-5-hydroxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123382720
11-(4-Fluoro-3-methoxyphenyl)-1-(3-fluorophenyl)-11-methyliminoundecan-4-one
CID 123593368

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 123150204) is methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)C(Cc1cc(OC)ccc1F)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is XLDCZGMTQTUENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-16(2,3)23-15(20)18-13(14(19)22-5)9-10-8-11(21-4)6-7-12(10)17/h6-8H,9H2,1-5H3.
What are the key properties of methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 325.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 123150204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).