methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate

C12H13FN2O3 — CID 104643983

IUPACmethyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cccc(F)c1C#N
InChIInChI=1S/C12H13FN2O3/c1-12(17,11(16)18-2)7-15-10-5-3-4-9(13)8(10)6-14/h3-5,15,17H,7H2,1-2H3
InChIKeyNVVVMOCHRHPCKA-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.03
Rot. Bonds4

About methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643983) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643983
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Namemethyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cccc(F)c1C#N
InChIInChI=1S/C12H13FN2O3/c1-12(17,11(16)18-2)7-15-10-5-3-4-9(13)8(10)6-14/h3-5,15,17H,7H2,1-2H3
InChIKeyNVVVMOCHRHPCKA-UHFFFAOYSA-N
XLogP1.03
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
tert-butyl 2-(2-cyano-3-fluoroanilino)acetate
CID 60824669
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400
3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 107799451
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 43580632
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643931
2-amino-N-(2-cyano-3-fluorophenyl)-2-methylpropanamide
CID 61264990
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
CID 133495669
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate (CID 104643983) is methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1cccc(F)c1C#N.
What is the InChIKey of methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is NVVVMOCHRHPCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-12(17,11(16)18-2)7-15-10-5-3-4-9(13)8(10)6-14/h3-5,15,17H,7H2,1-2H3.
What are the key properties of methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 252.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).