3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C13H14FN3O3 — CID 82015353

IUPAC3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-13(2,11(18)19)7-16-12(20)17-10-4-3-9(14)5-8(10)6-15/h3-5H,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyZZUKDBVJNITGHT-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.93
Rot. Bonds4

About 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 82015353) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID82015353
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-13(2,11(18)19)7-16-12(20)17-10-4-3-9(14)5-8(10)6-15/h3-5H,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyZZUKDBVJNITGHT-UHFFFAOYSA-N
XLogP1.93
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82683480
1-(2-cyano-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 78894519

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 82015353) is 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)Nc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is ZZUKDBVJNITGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-13(2,11(18)19)7-16-12(20)17-10-4-3-9(14)5-8(10)6-15/h3-5H,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 82015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).