2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid

C12H12FN3O3 — CID 62639026

IUPAC2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C12H12FN3O3/c1-7(11(17)18)16(2)12(19)15-10-5-3-4-9(13)8(10)6-14/h3-5,7H,1-2H3,(H,15,19)(H,17,18)
InChIKeyIDYUZRXGKDYHBI-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.63
Rot. Bonds3

About 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid

2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 62639026) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID62639026
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C12H12FN3O3/c1-7(11(17)18)16(2)12(19)15-10-5-3-4-9(13)8(10)6-14/h3-5,7H,1-2H3,(H,15,19)(H,17,18)
InChIKeyIDYUZRXGKDYHBI-UHFFFAOYSA-N
XLogP1.63
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid (CID 62639026) is 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is IDYUZRXGKDYHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7(11(17)18)16(2)12(19)15-10-5-3-4-9(13)8(10)6-14/h3-5,7H,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid?
2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62639026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).