2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid

C12H13FN2O3 — CID 79513203

IUPAC2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
SMILESCOCCC(Nc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-18-6-5-11(12(16)17)15-10-4-2-3-9(13)8(10)7-14/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyVRAMROLSWBEMPV-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.60
Rot. Bonds6

About 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid

2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid (PubChem CID 79513203) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
PubChem CID79513203
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
SMILESCOCCC(Nc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-18-6-5-11(12(16)17)15-10-4-2-3-9(13)8(10)7-14/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyVRAMROLSWBEMPV-UHFFFAOYSA-N
XLogP1.60
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
CID 62478283
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
CID 81078963
2-amino-N-(2-cyano-3-fluorophenyl)-3-methoxypropanamide
CID 81081464
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
CID 114041438
2-(2-cyano-3-fluoroanilino)-N,N-dimethylpropanamide
CID 43580682
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid?
The IUPAC name of 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid (CID 79513203) is 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid is COCCC(Nc1cccc(F)c1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid?
The InChIKey is VRAMROLSWBEMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-18-6-5-11(12(16)17)15-10-4-2-3-9(13)8(10)7-14/h2-4,11,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid?
2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid has a molecular weight of 252.24 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid is sourced from PubChem (CID 79513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).