4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid

C12H15FN2O3 — CID 64950074

IUPAC4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccncc1F
InChIInChI=1S/C12H15FN2O3/c1-12(2,5-3-10(16)17)15-11(18)8-4-6-14-7-9(8)13/h4,6-7H,3,5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySHTLRBVCVFKPQQ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.59
Rot. Bonds5

About 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid

4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 64950074) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID64950074
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccncc1F
InChIInChI=1S/C12H15FN2O3/c1-12(2,5-3-10(16)17)15-11(18)8-4-6-14-7-9(8)13/h4,6-7H,3,5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySHTLRBVCVFKPQQ-UHFFFAOYSA-N
XLogP1.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid (CID 64950074) is 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1ccncc1F.
What is the InChIKey of 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is SHTLRBVCVFKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(2,5-3-10(16)17)15-11(18)8-4-6-14-7-9(8)13/h4,6-7H,3,5H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid?
4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoropyridine-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 64950074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).