methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H19F2NO5 — CID 118862794

IUPACmethyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COc1ccc(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO5/c1-15(2,3)23-14(20)18-11(13(19)21-4)8-22-12-6-5-9(16)7-10(12)17/h5-7,11H,8H2,1-4H3,(H,18,20)
InChIKeyBOMIEACNFXBAEX-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 118862794) has the molecular formula C15H19F2NO5 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID118862794
Molecular FormulaC15H19F2NO5
Molecular Weight331.32 g/mol
Exact Mass331.12
IUPAC Namemethyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COc1ccc(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO5/c1-15(2,3)23-14(20)18-11(13(19)21-4)8-22-12-6-5-9(16)7-10(12)17/h5-7,11H,8H2,1-4H3,(H,18,20)
InChIKeyBOMIEACNFXBAEX-UHFFFAOYSA-N
XLogP2.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 118862794) is methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(COc1ccc(F)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BOMIEACNFXBAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-15(2,3)23-14(20)18-11(13(19)21-4)8-22-12-6-5-9(16)7-10(12)17/h5-7,11H,8H2,1-4H3,(H,18,20).
What are the key properties of methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 331.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 118862794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).