3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C12H12FN3O4 — CID 66178066

IUPAC3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H12FN3O4/c1-12(20,10(17)18)6-15-11(19)16-8-2-3-9(13)7(4-8)5-14/h2-4,20H,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHRJRLRZRZNNGGI-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.65
Rot. Bonds4

About 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66178066) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66178066
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H12FN3O4/c1-12(20,10(17)18)6-15-11(19)16-8-2-3-9(13)7(4-8)5-14/h2-4,20H,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHRJRLRZRZNNGGI-UHFFFAOYSA-N
XLogP0.65
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120712
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177625
1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474619
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66178066) is 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HRJRLRZRZNNGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-12(20,10(17)18)6-15-11(19)16-8-2-3-9(13)7(4-8)5-14/h2-4,20H,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 281.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66178066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).