methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C17H22FN3O4 — CID 68729847

IUPACmethyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(CCNc1ccc(F)cc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(23)21(11-15(22)24-4)8-7-20-14-6-5-13(18)9-12(14)10-19/h5-6,9,20H,7-8,11H2,1-4H3
InChIKeyHZYQAGOTRLUECD-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 68729847) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID68729847
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(CCNc1ccc(F)cc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(23)21(11-15(22)24-4)8-7-20-14-6-5-13(18)9-12(14)10-19/h5-6,9,20H,7-8,11H2,1-4H3
InChIKeyHZYQAGOTRLUECD-UHFFFAOYSA-N
XLogP2.52
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
CID 146493437
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate
CID 107444554
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
2-[2-(2-cyano-4-fluoroanilino)ethoxy]acetamide
CID 106236966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 68729847) is methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(CCNc1ccc(F)cc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is HZYQAGOTRLUECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-17(2,3)25-16(23)21(11-15(22)24-4)8-7-20-14-6-5-13(18)9-12(14)10-19/h5-6,9,20H,7-8,11H2,1-4H3.
What are the key properties of methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 351.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 68729847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).