2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid

C11H14FN3O3 — CID 114254242

IUPAC2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1cncc(F)c1
InChIInChI=1S/C11H14FN3O3/c1-3-9(10(16)17)15(2)11(18)14-8-4-7(12)5-13-6-8/h4-6,9H,3H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXNUDTXLVOZKTCU-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.55
Rot. Bonds4

About 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid

2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid (PubChem CID 114254242) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid
PubChem CID114254242
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1cncc(F)c1
InChIInChI=1S/C11H14FN3O3/c1-3-9(10(16)17)15(2)11(18)14-8-4-7(12)5-13-6-8/h4-6,9H,3H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXNUDTXLVOZKTCU-UHFFFAOYSA-N
XLogP1.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid (CID 114254242) is 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)Nc1cncc(F)c1.
What is the InChIKey of 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is XNUDTXLVOZKTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-3-9(10(16)17)15(2)11(18)14-8-4-7(12)5-13-6-8/h4-6,9H,3H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid?
2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 255.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-pyridinyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 114254242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).